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
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34 enum { eNL_VDWQQ, eNL_VDW, eNL_QQ,
35 eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
36 eNL_VDWQQ_SOLMNO, eNL_VDW_SOLMNO, eNL_QQ_SOLMNO,
37 eNL_VDWQQ_WATER, eNL_QQ_WATER,
38 eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
46 /* Dielectric constant resp. multiplication factor for charges */
48 real epsilon_r,epsfac;
50 /* Constants for reaction fields */
54 /* Constant for long range dispersion correction (average dispersion) */
66 /* We duplicate tables for cache optimization purposes */
67 real *coultab; /* Coul only */
68 real *vdwtab; /* Vdw only */
69 real *coulvdwtab; /* Both */
70 real *coulvdw14tab; /* 1,4 table with both */
72 /* PPPM & Shifting stuff */
73 real rcoulomb_switch,rcoulomb;
77 real rvdw_switch,rvdw;
96 bool bGrid,bDomDecomp;
102 /* The actual neighbor lists, short and long range, see enum above
103 * for definition of neighborlist indices.
105 t_nblist nlist_sr[eNL_NR];
106 t_nblist nlist_lr[eNL_NR];
108 /* This mask array of length nn determines whether or not this bit of the
109 * neighbourlists should be computed. Usually all these are true of course,
110 * but not when shells are used. During minimisation all the forces that
111 * include shells are done, then after minimsation is converged the remaining
112 * forces are computed.
116 /* Twin Range stuff. */
122 /* PME/Ewald stuff */
130 /* Free energy stuff */
136 /* Non bonded Parameter lists */
137 int ntype; /* Number of atom types */
141 /* Energy group exclusions */
144 /* xmdrun directional minimization */
148 #define C6(nbfp,ntp,ai,aj) (nbfp)[2*((ntp)*(ai)+(aj))]
149 #define C12(nbfp,ntp,ai,aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
150 #define BHAMC(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))]
151 #define BHAMA(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
152 #define BHAMB(nbfp,ntp,ai,aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]