4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
27 * Green Red Orange Magenta Azure Cyan Skyblue
34 /* note: these enums should correspond to the names in gmxlib/names.c */
37 ebCGS,ebMOLS,ebSBLOCKS,ebNR
41 epbcXYZ, epbcNONE, epbcNR
45 etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcNR
46 }; /* yes is an alias for berendsen */
49 epcNO, epcBERENDSEN, epcPARINELLORAHMAN, epcISOTROPIC, epcNR
50 }; /* isotropic is an alias for berendsen */
53 epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
54 epctSURFACETENSION, epctNR
58 eelCUT, eelRF, eelGRF, eelPME, eelEWALD, eelPPPM,
59 eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelNR
62 #define EEL_LR(e) ((e == eelPPPM) || (e == eelPOISSON) || (e == eelPME) || (e == eelEWALD))
65 evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwNR
69 ensGRID, ensSIMPLE, enNR
73 eiMD, eiSteep, eiCG, eiBD, eiSD, eiNR
77 estLINCS, estSHAKE, estNR
81 edrNone, edrSimple, edrEnsemble, edrNR
85 edrwEqual, edrwConservative, edrwNR
88 /* Combination rule things */
90 eCOMB_NONE, eCOMB_ARITHMETIC, eCOMB_GEOMETRIC, eCOMB_ARITH_SIG_EPS, eCOMB_NR
95 eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
100 efepNO, efepYES, efepNR
103 /* Solvent optimization */
105 esolNO, esolMNO, esolWATER, esolWATERWATER, esolNR
108 /* Dispersion correction */
110 edispcNO, edispcEnerPres, edispcEner, edispcNR