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.
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34 * Good ROcking Metal Altar for Chronical Sinners
40 enum { eNL_VDWQQ, eNL_VDW, eNL_QQ,
41 eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
42 eNL_VDWQQ_SOLMNO, eNL_VDW_SOLMNO, eNL_QQ_SOLMNO,
43 eNL_VDWQQ_WATER, eNL_QQ_WATER,
44 eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
52 /* Dielectric constant resp. multiplication factor for charges */
54 real epsilon_r,epsfac;
56 /* Constants for reaction fields */
60 /* Constant for long range dispersion correction (average dispersion) */
72 /* We duplicate tables for cache optimization purposes */
73 real *coultab; /* Coul only */
74 real *vdwtab; /* Vdw only */
75 real *coulvdwtab; /* Both */
76 real *coulvdw14tab; /* 1,4 table with both */
78 /* PPPM & Shifting stuff */
79 real rcoulomb_switch,rcoulomb;
83 real rvdw_switch,rvdw;
102 bool bGrid,bDomDecomp;
108 /* The actual neighbor lists, short and long range, see enum above
109 * for definition of neighborlist indices.
111 t_nblist nlist_sr[eNL_NR];
112 t_nblist nlist_lr[eNL_NR];
114 /* This mask array of length nn determines whether or not this bit of the
115 * neighbourlists should be computed. Usually all these are true of course,
116 * but not when shells are used. During minimisation all the forces that
117 * include shells are done, then after minimsation is converged the remaining
118 * forces are computed.
122 /* Twin Range stuff. */
128 /* PME/Ewald stuff */
136 /* Free energy stuff */
142 /* Non bonded Parameter lists */
143 int ntype; /* Number of atom types */
147 /* Energy group exclusions */
150 /* xmdrun directional minimization */
154 #define C6(nbfp,ntp,ai,aj) (nbfp)[2*((ntp)*(ai)+(aj))]
155 #define C12(nbfp,ntp,ai,aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
156 #define BHAMC(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))]
157 #define BHAMA(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
158 #define BHAMB(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]