4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
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26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * Do check out http://www.gromacs.org , or mail us at gromacs@gromacs.org .
34 * Good ROcking Metal Altar for Chronical Sinners
40 /* note: these enums should correspond to the names in gmxlib/names.c */
43 ebCGS,ebMOLS,ebSBLOCKS,ebNR
47 epbcXYZ, epbcNONE, epbcNR
51 etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcNR
52 }; /* yes is an alias for berendsen */
55 epcNO, epcBERENDSEN, epcPARINELLORAHMAN, epcISOTROPIC, epcNR
56 }; /* isotropic is an alias for berendsen */
59 epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
60 epctSURFACETENSION, epctNR
64 eelCUT, eelRF, eelGRF, eelPME, eelEWALD, eelPPPM,
65 eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelNR
68 #define EEL_LR(e) ((e == eelPPPM) || (e == eelPOISSON) || (e == eelPME) || (e == eelEWALD))
71 evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwNR
75 ensGRID, ensSIMPLE, enNR
79 eiMD, eiSteep, eiCG, eiBD, eiSD, eiNR
83 estLINCS, estSHAKE, estNR
87 edrNone, edrSimple, edrEnsemble, edrNR
91 edrwEqual, edrwConservative, edrwNR
94 /* Combination rule things */
96 eCOMB_NONE, eCOMB_ARITHMETIC, eCOMB_GEOMETRIC, eCOMB_ARITH_SIG_EPS, eCOMB_NR
101 eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
106 efepNO, efepYES, efepNR
109 /* Solvent optimization */
111 esolNO, esolMNO, esolWATER, esolWATERWATER, esolNR
114 /* Dispersion correction */
116 edispcNO, edispcEnerPres, edispcEner, edispcNR