LIST OF ALL COMPILE (##) KEYWORDS IN CHARMM By employing appropriate preprocessor keys, one can generate a variant of CHARMM. This document list the preprocessor keywords used in the CHARMM source code. This list is still under construction and requires developers to update upon modifying and indroducing codes. In the listing, note the following description keys. - member: keyword grouping - required: list of keywords required for this keyword to be used properly. - conflicting: list of keywords/groups that cannot be used with this keyword. - availability: If/How this keyword is generated by install.com - note: Any additional information about usage * Menu: * Include:: Include File Directory * Platform:: Machine Type * OS:: Operating System * Size:: Size Directive * Archi:: Machine Architecture * Parallel:: Parallel CHARMM descriptors * Feature:: Feature Directives * Graphics:: Graphics Directives * Unnorm:: Keywords not for normal use * NOINC:: Major Blocks that can be Removed * Control:: Control Directives * Unknown:: Undocumented keywords (must done soon)
[1] Include File Directory FCMDIR=directory_name ! point to a particular directory FCMDIR=CURRENT ! use what is specified in the include line. FCMDIR=LOCAL ! use the local directory.
[2] Machine Type (choose exactly one) ALLIANT = Alliant member: machine-types, machines required: ???? conflicting: machines availability: none ALPHA = DEC alpha workstation member: machine-types, machines required: ???? conflicting: machines availability: ALPHA, ALPHAMP ALTIX = SGI Altix member: machine-types, machines required: ???? conflicting: machines availability: altix, ALTIX APOLLO = HP-Apollo, both AEGIS and UNIX member: machine-types, machines required: ???? conflicting: machines availability: none ARDENT = Stardent, Titan series member: machine-types, machines required: ???? conflicting: machines availability: STARDENT CONVEX = Convex Computer member: machine-types, machines required: ???? conflicting: machines availability: CONVEX CRAY = Cray Research Inc. member: machine-types, machines required: ???? conflicting: machines availability: CRAY DEC = DEC ULTRIX member: machine-types, machines required: ???? conflicting: machines availability: DEC HAL = Sun computer port - special member: machine-types, machines required: ???? conflicting: machines availability: HAL GWS = intel-type machines using pg, g77, absoft, intel compilers or any machine using gnu compiler member: machine-types, machines required: ???? conflicting: machines availability: gnu GWS = Sun Global Works System member: machine-types, machines required: ???? conflicting: machines availability: GWS HPUX = Hewlett-Packard series 700. member: machine-types, machines required: ???? conflicting: machines availability: CSPP, HPUX HPITANIUM = HP Itanium member: machine-types, machines required: ???? conflicting: machines availability: hpitanium IBM = IBM-3090 running AIX member: machine-types, machines required: ???? conflicting: machines availability: none IBMRS = IBM-RS member: machine-types, machines required: ???? conflicting: machines availability: none, was IBMSP3, IBMRS IBMAIX = All current IBM platforms running current AIX member: machine-types, machines required: ???? conflicting: machines availability: IBMAIX,ibmaix IRIS = Silicon Graphics member: machine-types, machines required: ???? conflicting: machines availability: sgi, SGI64 MACINTOSH = Apple Macintosh computers (system 7) member: machine-types, machines required: ???? conflicting: machines availability: none OSX = Apple Macintosh computers OSX member: machine-types, machines required: ???? conflicting: machines availability: OSX, osx SUN = Sun Microsystems member: machine-types, machines required: ???? conflicting: machines availability: SUN, SUNMPI, SUN64 availability: GWS ULTRA = For modern Sun compilers circa 2000. member: machine-types, machines required: ???? conflicting: machines availability: none VAX = Digital Equipment Corp. VAX VMS. member: machine-types, machines required: ???? conflicting: machines availability: none Other machine descriptors IBMMVS = IBM's MVS platform member: machine-descriptors, machines required: ???? conflicting: machines availability: none IBMVM = IBM's VM platform member: machine-descriptors, machines required: ???? conflicting: machines availability: none GNU = using GNU Fortran compiler member: machine-descriptors, machines required: ???? conflicting: machines availability: GNU CMEM = A convex option? member: machine-descriptors, machines required: ???? conflicting: machines availability: none GRAPE = Use MD-GRAPE-II board to speedup nonbond calculations member: machine-descriptors, machines required: ???? conflicting: machines availability: none LOBOS = LoBoS cluster specific code member: machine-descriptors, machines required: ???? conflicting: machines availability: none Parallel machine types ALPHAMP = DEC Alpha Multi Processor machines member: parallel-machines, machines required: ???? conflicting: machines availability: ALPHAMP CM5 = Machine type = TMC's CM-5 machine member: parallel-machines, machines required: ???? conflicting: machines availability: CM5 CSPP = Convex PA-RISC parallel system (HP chip) member: parallel-machines, machines required: HPUX conflicting: machines availability: CSPP CSPPMPI = Convec SPP using proprietary MPI library member: parallel-machines, machines required: ???? conflicting: machines availability: CSPP DELTA = machine type = Intel delta (Caltech) machine member: parallel-machines, machines required: ???? conflicting: machines availability: none IBMSP = machine type = IBM's SPn cluster machines member: parallel-machines, machines required: ???? conflicting: machines availability: none, use IBMAIXMP IBMSP1 = machine type = IBM's SP1 cluster machines member: parallel-machines, machines required: ???? conflicting: machines availability: none, use IBMAIXMP INTEL = machine type = Intel iPSC Hypercube member: parallel-machines, machines required: ???? conflicting: machines availability: none PARAGON = machine type = Intel Paragon machine member: parallel-machines, machines required: ???? conflicting: machines availability: none SGIMP = machine type = SGI Power Challenge member: parallel-machines, machines required: ???? conflicting: machines availability: none T3D = Cray massively parallel (DEC Alpha chip) member: parallel-machines, machines required: ???? conflicting: machines availability: none T3E = Cray massively parallel (DEC Alpha chip) member: parallel-machines, machines required: ???? conflicting: machines availability: T3E TERRA = multiprocessor DEC Alpha chip system member: parallel-machines, machines required: ???? conflicting: machines availability: none
[3] Operating system (choose at most one) AIX370 = IBM UNIX member: operating-system required: IBM* ??? conflicting: ??? availability: none UNIX = UNIX member: operating-system required: ??? conflicting: ??? availability: ALPHA, ALPHAMP, ALTIX availability: CONVEX, CSPP, DEC, GNU, HPUX, IBMAIX availability: IBMAIXMP, availability: SGI64, SUN, SUNMPI availability: SUN64, HAL, GWS, T3E UNICOS = Cray UNIX member: operating-system required: ??? conflicting: ??? availability: none OS2 = IBM pre-emptive multitasking member: operating-system required: IBM* ??? conflicting: ??? availability: none
[4] Size directive (must choose exactly one) HUGE = 1,000,000 atom limit member: size-directives required: none conflicting: size-directives availability: huge XXLARGE =360720 atom limit member: size-directives required: none conflicting: size-directives availability: XXLARGE XLARGE =240480 atom limit member: size-directives required: none conflicting: size-directives availability: none LARGE = 60120 atom limit member: size-directives required: none conflicting: size-directives availability: LARGE MEDIUM = 25140 atom limit member: size-directives required: none conflicting: size-directives availability: MEDIUM REDUCE = 15000 atom limit, and most memory at mimimums member: size-directives required: none conflicting: size-directives availability: REDUCE SMALL = 6120 atom limit member: size-directives required: none conflicting: size-directives availability: SMALL XSMALL = 2040 atom limit member: size-directives required: none conflicting: size-directives availability: XSMALL
[5] Machine Architecture (may choose several) SCALAR = machine characteristics = default for scalar machines member: machine-character required: none conflicting: none availability: MPISET, ALPHA, ALPHAMP, CM5 availability: DEC, GNU, CSPP, HPUX, IBMAIX availability: IBMAIXMP, IBMRS, IBMSP, IBMSP3, INTEL availability: INTEL, SGI64, SUN, SUNMPI, SUN64, HAL availability: GWS, T3D, T3E, TERRA availability: NIH VECTOR = feature directive * = Vectorized routines member: machine-character required: none conflicting: none availability: CONVEX, CRAY, STARDENT availability: NIH PARVECT = Parallel vector code (multi processor vector machines) member: machine-character required: none conflicting: none availability: CONVEX availability: NIH CRAYVEC = Fast vector code (standard vector code) member: machine-character required: none conflicting: none availability: CRAY availability: NIH SINGLE = specifies single precision version (primarily used for CRAY) member: machine-character required: none conflicting: ??? availability: CRAY SGIF90 = Used to compile CHARMM using F90 compiler on SGI machines member: machine-character required: ??? conflicting: ??? availability: none 64 = use 64 bit pointers member: machine-character required: ???? conflicting: ??? availability: 64 with {sgi,sgi64, ibmaix, ibmaixmp} I8 = use 64 bit integers or uses only 64 bit integers member: machine-character required: ???? conflicting: ??? availability: i8, I8 T3ETRAJ = Used to read t3e trajectories on IEEE machines w/ 32 bit integers member: machine-character required: T3E ??? conflicting: ??? availability: none I4BINARY = Insures integer*4 binary files are written member: machine-character required: conflicting: ??? availability: all 64 bit compiles TESTENDIAN = Check endian-ness of trajectories when reading non-native trajectories member: machine-character required: conflicting: ??? availability: only by manual addition to pref.dat
[6] Parallel CHARMM descriptors (see parallel.doc) (all require the PARALLEL keyword) COMMEASURE = enable parallel communications timing code member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none GENCOMM = Use general communications scheme member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: PVMSET, SOCKET, MPISET MANYNODES = use options that are more efficient with many nodes member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none MPI = Using MPI communication primitives member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: MPISET PARAFULL = Full communication parallel scheme. member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: PVMSET, SOCKET, MPISET, SUNMPI, GWS availability: CSPP, TERRA, CM5, IBMSP, IBMSP3, IBMAIX availability: T3D, T3E, ALPHAMP PARALLEL = Multi-machine (Intel, workstation clusters,...) member: parallel-option required: none conflicting: (see doc/parallel.doc ) availability: PVMSET, SOCKET, MPISET, SUNMPI, GWS availability: CSPP, TERRA, CM5, IBMSP, IBMSP3, IBMAIX availability: T3D, T3E, ALPHAMP PARASCAL = Scalable method (coordinates and forces not global) member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none PVM = use PVM parallel communcations library member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: PVMSET PVMC = use PVM parallel communcations library; alt. method member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: PVMSET SHMEM = Shared memory put & get member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none SOCKET = Use socket calls for communication member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: SOCKET BUFFERED = Buffered communication (may speed up TCP/IP transfer) member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none CMPI = CHARMM implementation of the MPI standard (still needed) member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: PVMSET, SOCKET, MPISET, CM5 CMPIx = Easy way to temporarily exclude some code. Should be cleaned member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none CONCURR = Enables documented parallel concurent member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none ETHER = Parallel platform which was never used (should go away at some point) member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none RING = Parallel platform which was never used (should go away at some point) member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none SCHED = Used on clusters to change the scheduling mechanism in kernel member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none TIMESTAMP = Precise timing of the communication member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none PRLLOUT = Specify to direct output from processors to separate files member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none CRAY_1DFFT = Used for parallel PME on Cray T3E member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none MPIFFT = Faster FFT transpose using asynchronous MPI send/recv member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none MPIFFT = Faster FFT transpose using asynchronous MPI send/recv member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none IBMAIX_MPI64 = Correct calls to mpi routines for 64 bit compiles member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: IBMAIXMP with 64 MPIFFT = Faster FFT transpose using asynchronous MPI send/recv member: parallel-option required: PARALLEL, ??? conflicting: ??? availability: none
[7] Feature directives ACE = Generalzied Born model from M Schaefer. member: features required: ??? conflicting: ??? availability: FULL AMBER = Use to get different CCELEC compatable with Amber member: features required: none conflicting: none availability: none ASPENER = Atomic Solvation Parameter energy term member: features required: ??? conflicting: ??? availability: FULL BLOCK = Energy partition and free energy code member: features required: none conflicting: none availability: FULL CMAP = ??? member: features required: ??? conflicting: ??? availability: IBMSP, IBMSP3, IBMAIX, T3D, T3E availability: FULL DIMB = Iterative diagonalization, reduced basis (normal modes) member: features required: ??? conflicting: NOVIBRAN availability: FULL DMCONS = Contact map umbrella potential routine member: features required: ??? conflicting: ??? availability: FULL DOCK = modification of block to include assymetric matrix member: features required: ??? conflicting: ??? availability: FULL EISPACK = Use the EISPACK code for diagonalization member: features required: ??? conflicting: ??? availability: none FASTENBFS8 = Reordered loops for faster non-PME nonbond energy. member: features required: None conflicting: None, but see note availability: ALTIX, SGI, SGI64 note: This is purely a performance optimization. It was designed for software pipelining architectures. FASTEW = Reordered loops for faster direct sum in PME member: features required: None conflicting: None, but see note availability: ALTIX, SGI, SGI64 note: This is purely a performance optimization. It was designed for software pipelining architectures. Some keywords, like DRUDE, ruin the performance on some platforms. FILEINPUT = Use to take standard in from charmm.inp member: features required: ??? conflicting: ??? availability: none FILEOUTPUT = Use to send standard out to charmm.out member: features required: ??? conflicting: ??? availability: none FMA = Fast Multipole method member: features required: ??? conflicting: ??? availability: FULL FOURD = minimization and dynamics in 4 dimensions member: features required: ??? conflicting: ??? availability: FULL FSSHK = Use to get optimized SHAKE for non CRAYVEC machines member: features required: ??? conflicting: ??? availability: IBMSP3, IBMAIX availability: FULL GAMESS = Include the GAMESS QM package member: features, quantum-method required: ??? conflicting: quantum-method, ??? availability: GAMESS GENETIC = Use to include Genetc algorithm and internal coordinate MC sampling member: features required: ??? conflicting: ??? availability: FULL GRID = Set-up and use grid based potentials for docking member: features required: ??? conflicting: ??? availability: FULL BANBA = Generalized Born module and lambda dynamics member: features required: GENBORN ??? conflicting: ??? availability: FULL GBBLCK = Generalized Born module member: features required: GENBORN ??? conflicting: ??? availability: FULL GBFIXAT = Generalized Born module member: features required: GENBORN ??? conflicting: ??? availability: FULL GBINLINE = Generalized Born module member: features required: GENBORN ??? conflicting: ??? availability: IBMSP3, IBMAIX, TSRI availability: FULL GBNOLIST = Generalized Born module member: features required: GENBORN ??? conflicting: ??? availability: none GBSWIT = Generalized Born module member: features required: GENBORN ??? conflicting: ??? availability: IBMSP3, IBMAIX, TSRI availability: FULL GENBORN = Generalized Born module member: features required: GENBORN ??? conflicting: ??? availability: IBMSP3, IBMAIX, TSRI availability: FULL GBMV = Generalized Born Molecular Volume module member: features required: GENBORN ??? conflicting: ??? availability: IBMSP, IBMSP3, IBMAIX, T3D, T3E availability: FULL HMCM = HArmonic restraints to center of mass member: features required: ??? conflicting: ??? availability: FULL IMCUBES = Include to use image cubes list algorithm member: features required: ??? conflicting: NOIMAGES availability: IBMSP3, IBMAIX, TSRI availability: FULL LATTICE = Module to read/write Skolnick lattice files member: features required: ??? conflicting: ??? availability: FULL LDM = Lambda-dynamics module member: features required: ??? conflicting: ??? availability: FULL LDLAN = Lambda-dynamics module member: features required: LDM ??? conflicting: ??? availability: FULL LDMGEN = Lambda-dynamics module member: features required: LDM ??? conflicting: ??? availability: FULL NOLDMUP = Lambda-dynamics module member: features required: LDM ??? conflicting: ??? availability: none LMC = Lambda-dynamics module member: features required: LDM ??? conflicting: ??? availability: FULL LRST = Lambda-dynamics module member: features required: LDM ??? conflicting: ??? availability: FULL QBLOCK = Lambda-dynamics module member: features required: LDM ??? conflicting: ??? availability: none LRVDW = Long-range vdw correction to energy and pressure member: features required: ??? conflicting: ??? availability: none MCSS = Multiple Copy Simultaneous Search member: features required: ??? conflicting: ??? availability: none MMFF = Merck's Molecular Force Field member: features required: ??? conflicting: ??? availability: FULL MOLVIB = MOLVIB vibrational analysis code member: features required: ??? conflicting: NOVIBRAN availability: FULL MULTCAN = AN implementation of multi-canonical sampling member: features required: ??? conflicting: ??? availability: FULL MTS = Multiple time step code member: features required: ??? conflicting: ??? availability: FULL??? NIH = NIH default specs code member: features required: ??? conflicting: ??? availability: CSPP, MPISET, GWS availability: NIH NEWTIMER = New timing routines to be included as default member: features required: ??? conflicting: ??? availability: IBMSP3, IBMAIX availability: FULL NOPARASWAP = inhibit ASP parameter swap method (requires ASPENER) member: features required: ??? conflicting: ??? availability: none OLDDYN = Old dynamics integrator member: features required: none conflicting: none availability: FULL??, LITE PBEQ = Poisson Boltzmann equation solver member: features required: ??? conflicting: ??? availability: FULL PBOUND = Simple periodic boundary method member: features required: ??? conflicting: NOIMAGES availability: FULL??, LITE PBOUNDC = Additional keyword for pbound in cray vector code member: features required: ??? conflicting: ??? availability: none PERT = NIH free energy code member: features required: none conflicting: none availability: FULL PM1 = PM1 polarization water model member: features required: ??? conflicting: ??? availability: FULL PMEPLSMA = Used in PME for charged system correction with plasma Replaces the accurate calculation of net charge correction. member: features required: ??? conflicting: ??? availability: IBMSP3, IBMAIX, TSRI availability: FULL note: This code gives wrong answers - BRB POLAR = Feynman path integral simulations and PM6 or PM1 member: features required: ??? conflicting: ??? availability: none PRIMSH = Shell option in MMFP? member: features required: ??? conflicting: ??? availability: FULL PREFMSI = Includes pref.dat keys in accessible CHARMM data structure member: features required: ??? conflicting: ??? availability: IBMSP3 PSSP = Compile specialized soft sphere energy routines to be used together with PERT free energy calculations member: features required: ??? conflicting: ??? availability: FULL QUANTA = Quanta interface code member: features required: ??? conflicting: ??? availability: none QUANTUM = AM1 QM/MM method using MopacXX (not with GAMESS or CADPAC) member: features, quantum-method required: ??? conflicting: quantum-method, ??? availability: FULL unless other quantum-method RCFFT = Key word for real-to-complex ffts in parallel PME member: features required: ??? conflicting: ??? availability: TERRA, IBMSP, IBMSP3, IBMAIX, T3D, T3E, ALPHAMP availability: FULL REPLICA = Replica code (requirs BLOCK) member: features required: BLOCK conflicting: none availability: FULL RGYCONS = Umbrella potential in radius of gyration member: features required: ??? conflicting: ??? availability: FULL RISM = RISM solvation code member: features required: ??? conflicting: ??? availability: FULL RXNCOR = RXNCOR code member: features required: ??? conflicting: ??? availability: FULL SHAPES = NIH shape descriptor code (under development) member: features required: none conflicting: none availability: FULL SOFTVDW = Use to permit soft vdw and electrostatic short range potentials member: features required: ??? conflicting: ??? availability: FULL TNPACK = truncated Newton minimization member: features required: ??? conflicting: ??? availability: FULL TRAVEL = PATH and TRAVEL code member: features required: ??? conflicting: ??? availability: FULL TSM = TSM and ICPERT code member: features required: none conflicting: none availability: FULL YAMMP = Key for compatability in use with YAMMP from Steve Harvey member: features required: ??? conflicting: ??? availability: none
[8] Graphics keywords; NOGRAPHICS = graphics code not compiled member: graphics-option, major-feature-remove required: none conflicting: none availability: .not.(XREQ|NODSP) GLDISPLAY = use the GL display code for the graphics window (*) The GL code is relatively untested, and may have problems member: graphics-option required: none conflicting: NOGRAPHICS NODISPLAY APOLLO XDISPLAY availability: none NODISPLAY = no graphics window; PostScript, other files produced member: graphics-option required: none conflicting: NOGRAPHICS NODISPLAY XDISPLAY availability: NODSP XDISPLAY = use the X11 display code for the graphics window member: graphics-option required: none conflicting: NOGRAPHICS NODISPLAY APOLLO GLDISPLAY availability: XREQ
[9] Keywords Not for Normal Use JUNK = Code with problems or unused (but not ready for discard) member: unused-code required: ??? conflicting: ??? availability: none DEBUG = Extra print statements. member: unused-code required: ??? conflicting: ??? availability: none IPRESS = Pressure code in suspended development (for PBOUND) member: unused-code required: none conflicting: none availability: none REPDEB = debug replica code. member: unused-code required: REPLICA BLOCK conflicting: ??? availability: none DEBUGGB = debug in GB code. member: unused-code required: ??? conflicting: ??? availability: none UNUSED = isolate code apparently not used member: unused-code required: ??? conflicting: ??? availability: none CKSHKTOL = debugging for fast shake member: unused-code required: ??? conflicting: ??? availability: none
[10] Major Blocks that can be Removed, but normally are not NOCORREL = removes time series analysis member: major-feature-remove required: none conflicting: none availability: TERRA, CM5, T3D, T3E, ALPHAMP NOGRAPHICS = removes all graphics code (see above in graphics) NOIMAGES = removes image and crystal fascility member: major-feature-remove required: none conflicting: none NOST2 = removes ST2 water model routines member: major-feature-remove required: none conflicting: none availability: TERRA, CM5, T3D, T3E, ALPHAMP NOVIBRAN = removes vibrational analysis and all Hessian code member: major-feature-remove required: none conflicting: none availability: TERRA, CM5, T3D, T3E, ALPHAMP NOMISC = removes miscellaneous stuff: BARR, DRAWSP, HBUILD, PATH, QUICKA, SBOUND, SURFAC, XRAY, TESTCH, RXNCOR member: major-feature-remove required: none conflicting: none NO_BYCC = removes BYCC list option for memory savings member: major-feature-remove required: none conflicting: none availability: IBMSP3, IBMAIX, T3E NO_BYCU = removes BYCU list option for memory savings member: major-feature-remove required: none conflicting: none availability: IBMSP3, IBMAIX, T3E NO_DQS = removes DQS loption from NMR module for memory savings member: major-feature-remove required: none conflicting: none
[11] Other Control Directives EXPAND = Do semi-automatic code expansion member: compile-directive required: none conflicting: none availability: NIH LONGLINE = Allows a longer line output format (>80 characters). member: compile-directive required: none conflicting: none availability: NIH SAVEFCM = Include all SAVE statements in .fcm files member: compile-directive required: none conflicting: none availability: NIH SINGLE = Conversion to single precision (SINGLE is a keyword) member: compile-directive required: none conflicting: ??? availability: CRAY PUTFCM = Include files are to be copied into fortran files member: compile-directive required: none conflicting: none availability: FULL, LITE, always VMS = Use VMS directory names (from DEC's DCL) member: compile-directive required: VAX??? conflicting: none REMIMPNON = Remove any "IMPLICIT NONE" lines found in the source member: compile-directive required: none conflicting: none UPPERCASE = Convert all non-text code to uppercase Fortran member: compile-directive required: none conflicting: none
[12] Undocumented keywords (coming soon) ADUMB = availability: FULL CADPAC = member: features, quantum-method required: ??? conflicting: quantum-method, ??? availability: CADPAC CFF = availability: FULL CHARMMRATE = availability: POLYRATE CHEQ = availability: none DISCOVER = availability: none EMAP = availability: FULL ESTATS = availability: FULL FLUCQ = availability: none GAMESSUK = member: features, quantum-method required: ??? conflicting: quantum-method, ??? availability: GAMESSUK GAUSSIAN = availability: none GBSW = availability: none note: Is this supposed to be GBSWIT? GCMC = availability: none GNUALPHA = availability: none GOMODEL = availability: none GRAPE1 = availability: none GSBP = availability: FULL IBMAIX = member: machine-types, machines required: UNIX, SCALAR conflicting: machines availability: IBMAIX IBMAIXMP = member: machine-types, machines required: UNIX, SCALAR conflicting: machines availability: IBMAIXMP INSIGHT = availability: none INTEGER8 = member: ??? required: conflicting: availability: LONGINT LIBGRAPE = availability: none LONEPAIR = availability: FULL MBOND = availability: none MC = availability: FULL MEHMC = availability: none NEWRNG = availability: none NOSKULL = Do not print the Skull and crossbones when CHARMM dies. availability: none NOTDEF = availability: none OLDGRAPE = availability: none OLD_IMCUBES = availability: none OVERLAP = availability: none PARALLELSHK = availability: none PARALLELx = availability: none PARASCC = availability: none PATHINT = availability: FULL PBC = availability: none PNOE = availability: FULL POINTER_KEY = availability: none POSIX = availability: CRAY&'TS' QCHEM = member: features, quantum-method required: ??? conflicting: quantum-method, ??? availability: none QDYN = availability: none RDFSOL = availability: none SASAE = availability: FULL SCCDFTB = member: features, quantum-method required: ??? conflicting: quantum-method, ??? SHELL = availability: none SSH = availability: none SUN64 = member: machine-types, machines required: UNIX, SCALAR conflicting: machines availability: SUN64 TMD = availability: none TPS = availability: none TSALLIS = availability: FULL
NIH/DCRT/Laboratory for Structural Biology
FDA/CBER/OVRR Biophysics Laboratory
Modified, updated and generalized by C.L. Brooks, III
The Scripps Research Institute