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
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
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
41 int n; /* Number of terms */
42 real *a; /* Coeffients (V / nm ) */
43 real *phi; /* Phase angles */
47 int ngtc; /* # T-Coupl groups */
48 int ngacc; /* # Accelerate groups */
49 int ngfrz; /* # Freeze groups */
50 int ngener; /* # Ener groups */
51 real *nrdf; /* Nr of degrees of freedom in a group */
52 real *ref_t; /* Coupling temperature per group */
53 real *tau_t; /* Tau coupling time */
54 rvec *acc; /* Acceleration per group */
55 ivec *nFreeze; /* Freeze the group in each direction ? */
56 bool *eg_excl; /* Exclusions of energy group pairs */
60 int eI; /* Integration method */
61 int nsteps; /* number of steps to be taken */
62 int ns_type; /* which ns method should we use? */
63 int nstlist; /* number of steps before pairlist is generated */
64 int ndelta; /* number of cells per rlong */
65 bool bDomDecomp; /* Should we do domain decomposition? */
66 int decomp_dir; /* Direction of decomposition (may not be opt.) */
67 int nstcomm; /* number of steps after which center of mass */
68 /* motion is removed */
69 int nstlog; /* number of steps after which print to logfile */
70 int nstxout; /* number of steps after which X is output */
71 int nstvout; /* id. for V */
72 int nstfout; /* id. for F */
73 int nstenergy; /* number of steps after which energies printed */
74 int nstxtcout; /* id. for compressed trj (.xtc) */
75 real init_t; /* initial time (ps) */
76 real delta_t; /* time step (ps) */
77 real xtcprec; /* precision of xtc file */
78 int nkx,nky,nkz; /* number of k vectors in each spatial dimension*/
79 /* for fourier methods for long range electrost.*/
80 int pme_order; /* interpolation order for PME */
81 real ewald_rtol; /* Real space tolerance for Ewald, determines */
82 /* the real/reciprocal space relative weight */
83 bool epsilon_surface; /* Epsilon for PME dipole correction */
84 bool bOptFFT; /* optimize the fft plan at start */
85 int ePBC; /* Type of periodic boundary conditions */
86 bool bUncStart; /* Do not constrain the start configuration */
87 int etc; /* temperature coupling */
88 int epc; /* pressure coupling */
89 int epct; /* pressure coupling type */
90 real tau_p; /* pressure coupling time (ps) */
91 tensor ref_p; /* reference pressure (kJ/(mol nm^3)) */
92 tensor compress; /* compressability ((mol nm^3)/kJ) */
93 bool bSimAnn; /* simulated annealing (SA) */
94 real zero_temp_time; /* time at which temp becomes zero in sim. ann. */
95 real rlist; /* short range pairlist cut-off (nm) */
96 int coulombtype; /* Type of electrostatics treatment */
97 real rcoulomb_switch; /* Coulomb switch range start (nm) */
98 real rcoulomb; /* Coulomb cutoff (nm) */
99 int vdwtype; /* Type of Van der Waals treatment */
100 real rvdw_switch; /* Van der Waals switch range start (nm) */
101 real rvdw; /* Van der Waals cutoff (nm) */
102 real epsilon_r; /* relative dielectric constant */
103 int eDispCorr; /* Perform Long range dispersion corrections */
104 real shake_tol; /* tolerance for shake */
105 real fudgeQQ; /* Id. for 1-4 coulomb interactions */
106 int efep; /* free energy interpolation no/yes */
107 real init_lambda; /* initial value for perturbation variable */
108 real delta_lambda; /* change of lambda per time step (1/dt) */
109 real sc_alpha; /* free energy soft-core parameter */
110 real sc_sigma; /* free energy soft-core sigma when c6 or c12=0 */
111 real dr_fc; /* force constant for ta_disre */
112 int eDisreWeighting; /* type of weighting of pairs in one restraints */
113 bool bDisreMixed; /* Use comb of time averaged and instan. viol's */
114 int nstdisreout; /* frequency of writing pair distances to enx */
115 real dr_tau; /* time constant for memory function in disres */
116 real em_stepsize; /* The stepsize for updating */
117 real em_tol; /* The tolerance */
118 int niter; /* Number of iterations for convergence of */
119 /* steepest descent in relax_shells */
120 int nstcgsteep; /* number of steps after which a steepest */
121 /* descents step is done while doing cg */
122 int eConstrAlg; /* Type of constraint algorithm */
123 int nProjOrder; /* Order of the LINCS Projection Algorithm */
124 real LincsWarnAngle; /* If bond rotates more than %g degrees, warn */
125 real bd_temp; /* Temperature for Brownian Dynamics (BD) */
126 real bd_fric; /* Friction coefficient for BD (amu / ps) */
127 int ld_seed; /* Random seed for SD and BD */
128 real cos_accel; /* Acceleration for viscosity calculation */
129 int userint1; /* User determined parameters */
137 t_grpopts opts; /* Group options */
138 t_cosines ex[DIM]; /* Electric field stuff (spatial part) */
139 t_cosines et[DIM]; /* Electric field stuff (time part) */