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