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10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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33 * GRoups of Organic Molecules in ACtion for Science
40 #include "../sysstuff.h"
48 int n; /* Number of terms */
49 real *a; /* Coeffients (V / nm ) */
50 real *phi; /* Phase angles */
54 real E0; /* Field strength (V/nm) */
55 real omega; /* Frequency (1/ps) */
56 real t0; /* Centre of the Gaussian pulse (ps) */
57 real sigma; /* Width of the Gaussian pulse (FWHM) (ps) */
60 #define EGP_EXCL (1<<0)
61 #define EGP_TABLE (1<<1)
64 int ngtc; /* # T-Coupl groups */
65 int nhchainlength; /* # of nose-hoover chains per group */
66 int ngacc; /* # Accelerate groups */
67 int ngfrz; /* # Freeze groups */
68 int ngener; /* # Ener groups */
69 real *nrdf; /* Nr of degrees of freedom in a group */
70 real *ref_t; /* Coupling temperature per group */
71 int *annealing; /* No/simple/periodic SA for each group */
72 int *anneal_npoints; /* Number of annealing time points per grp */
73 real **anneal_time; /* For ea. group: Time points */
74 real **anneal_temp; /* For ea. grp: Temperature at these times */
75 /* Final temp after all intervals is ref_t */
76 real *tau_t; /* Tau coupling time */
77 rvec *acc; /* Acceleration per group */
78 ivec *nFreeze; /* Freeze the group in each direction ? */
79 int *egp_flags; /* Exclusions/tables of energy group pairs */
82 int ngQM; /* nr of QM groups */
83 int *QMmethod; /* Level of theory in the QM calculation */
84 int *QMbasis; /* Basisset in the QM calculation */
85 int *QMcharge; /* Total charge in the QM region */
86 int *QMmult; /* Spin multiplicicty in the QM region */
87 gmx_bool *bSH; /* surface hopping (diabatic hop only) */
88 int *CASorbitals; /* number of orbiatls in the active space */
89 int *CASelectrons; /* number of electrons in the active space */
90 real *SAon; /* at which gap (A.U.) the SA is switched on */
92 int *SAsteps; /* in how many steps SA goes from 1-1 to 0.5-0.5*/
98 epgrppbcNONE, epgrppbcREFAT, epgrppbcCOS
102 int nat; /* Number of atoms in the pull group */
103 atom_id *ind; /* The global atoms numbers */
104 int nat_loc; /* Number of local pull atoms */
105 int nalloc_loc; /* Allocation size for ind_loc and weight_loc */
106 atom_id *ind_loc; /* Local pull indices */
107 int nweight; /* The number of weights (0 or nat) */
108 real *weight; /* Weights (use all 1 when weight==NULL) */
109 real *weight_loc; /* Weights for the local indices */
110 int epgrppbc; /* The type of pbc for this pull group, see enum above */
111 atom_id pbcatom; /* The reference atom for pbc (global number) */
112 rvec vec; /* The pull vector, direction or position */
113 rvec init; /* Initial reference displacement */
114 real rate; /* Rate of motion (nm/ps) */
115 real k; /* force constant */
116 real kB; /* force constant for state B */
117 real wscale; /* scaling factor for the weights: sum w m/sum w w m */
118 real invtm; /* inverse total mass of the group: 1/wscale sum w m */
119 dvec x; /* center of mass before update */
120 dvec xp; /* center of mass after update before constraining */
121 dvec dr; /* The distance from the reference group */
122 double f_scal; /* Scalar force for directional pulling */
123 dvec f; /* force due to the pulling/constraining */
127 int eSimTempScale; /* simulated temperature scaling; linear or exponential */
128 real simtemp_low; /* the low temperature for simulated tempering */
129 real simtemp_high; /* the high temperature for simulated tempering */
130 real *temperatures; /* the range of temperatures used for simulated tempering */
134 int nstdhdl; /* The frequency for calculating dhdl */
135 double init_lambda; /* fractional value of lambda (usually will use
136 init_fep_state, this will only be for slow growth,
137 and for legacy free energy code. Only has a
138 valid value if positive) */
139 int init_fep_state; /* the initial number of the state */
140 double delta_lambda; /* change of lambda per time step (fraction of (0.1) */
141 gmx_bool bPrintEnergy; /* Whether to print the energy in the dhdl */
142 int n_lambda; /* The number of foreign lambda points */
143 double **all_lambda; /* The array of all lambda values */
144 int lambda_neighbors; /* The number of neighboring lambda states to
145 calculate the energy for in up and down directions
147 int lambda_start_n; /* The first lambda to calculate energies for */
148 int lambda_stop_n; /* The last lambda +1 to calculate energies for */
149 real sc_alpha; /* free energy soft-core parameter */
150 int sc_power; /* lambda power for soft-core interactions */
151 real sc_r_power; /* r power for soft-core interactions */
152 real sc_sigma; /* free energy soft-core sigma when c6 or c12=0 */
153 real sc_sigma_min; /* free energy soft-core sigma for ????? */
154 gmx_bool bScCoul; /* use softcore for the coulomb portion as well (default FALSE) */
155 gmx_bool separate_dvdl[efptNR]; /* whether to print the dvdl term associated with
156 this term; if it is not specified as separate,
157 it is lumped with the FEP term */
158 int separate_dhdl_file; /* whether to write a separate dhdl.xvg file
159 note: NOT a gmx_bool, but an enum */
160 int dhdl_derivatives; /* whether to calculate+write dhdl derivatives
161 note: NOT a gmx_bool, but an enum */
162 int dh_hist_size; /* The maximum table size for the dH histogram */
163 double dh_hist_spacing; /* The spacing for the dH histogram */
167 int nstexpanded; /* The frequency of expanded ensemble state changes */
168 int elamstats; /* which type of move updating do we use for lambda monte carlo (or no for none) */
169 int elmcmove; /* what move set will be we using for state space moves */
170 int elmceq; /* the method we use to decide of we have equilibrated the weights */
171 int equil_n_at_lam; /* the minumum number of samples at each lambda for deciding whether we have reached a minimum */
172 real equil_wl_delta; /* WL delta at which we stop equilibrating weights */
173 real equil_ratio; /* use the ratio of weights (ratio of minimum to maximum) to decide when to stop equilibrating */
174 int equil_steps; /* after equil_steps steps we stop equilibrating the weights */
175 int equil_samples; /* after equil_samples total samples (steps/nstfep), we stop equilibrating the weights */
176 int lmc_seed; /* random number seed for lambda mc switches */
177 gmx_bool minvar; /* whether to use minumum variance weighting */
178 int minvarmin; /* the number of samples needed before kicking into minvar routine */
179 real minvar_const; /* the offset for the variance in MinVar */
180 int c_range; /* range of cvalues used for BAR */
181 gmx_bool bSymmetrizedTMatrix; /* whether to print symmetrized matrices */
182 int nstTij; /* How frequently to print the transition matrices */
183 int lmc_repeats; /* number of repetitions in the MC lambda jumps */ /*MRS -- VERIFY THIS */
184 int lmc_forced_nstart; /* minimum number of samples for each state before free sampling */ /* MRS -- VERIFY THIS! */
185 int gibbsdeltalam; /* distance in lambda space for the gibbs interval */
186 real wl_scale; /* scaling factor for wang-landau */
187 real wl_ratio; /* ratio between largest and smallest number for freezing the weights */
188 real init_wl_delta; /* starting delta for wang-landau */
189 gmx_bool bWLoneovert; /* use one over t convergece for wang-landau when the delta get sufficiently small */
190 gmx_bool bInit_weights; /* did we initialize the weights? TODO: REMOVE FOR 5.0, no longer needed with new logic */
191 real mc_temp; /* To override the main temperature, or define it if it's not defined */
192 real *init_lambda_weights; /* user-specified initial weights to start with */
196 int ngrp; /* number of groups */
197 int eGeom; /* pull geometry */
198 ivec dim; /* used to select components for constraint */
199 real cyl_r1; /* radius of cylinder for dynamic COM */
200 real cyl_r0; /* radius of cylinder including switch length */
201 real constr_tol; /* absolute tolerance for constraints in (nm) */
202 int nstxout; /* Output frequency for pull x */
203 int nstfout; /* Output frequency for pull f */
204 int ePBC; /* the boundary conditions */
205 int npbcdim; /* do pbc in dims 0 <= dim < npbcdim */
206 gmx_bool bRefAt; /* do we need reference atoms for a group COM ? */
207 int cosdim; /* dimension for cosine weighting, -1 if none */
208 gmx_bool bVirial; /* do we need to add the pull virial? */
209 t_pullgrp *grp; /* groups to pull/restrain/etc/ */
210 t_pullgrp *dyna; /* dynamic groups for use with local constraints */
211 rvec *rbuf; /* COM calculation buffer */
212 dvec *dbuf; /* COM calculation buffer */
213 double *dbuf_cyl; /* cylinder ref. groups COM calculation buffer */
215 FILE *out_x; /* output file for pull data */
216 FILE *out_f; /* output file for pull data */
220 /* Abstract types for enforced rotation only defined in pull_rotation.c */
221 typedef struct gmx_enfrot *gmx_enfrot_t;
222 typedef struct gmx_enfrotgrp *gmx_enfrotgrp_t;
225 int eType; /* Rotation type for this group */
226 int bMassW; /* Use mass-weighed positions? */
227 int nat; /* Number of atoms in the group */
228 atom_id *ind; /* The global atoms numbers */
229 rvec *x_ref; /* The reference positions */
230 rvec vec; /* The normalized rotation vector */
231 real rate; /* Rate of rotation (degree/ps) */
232 real k; /* Force constant (kJ/(mol nm^2) */
233 rvec pivot; /* Pivot point of rotation axis (nm) */
234 int eFittype; /* Type of fit to determine actual group angle */
235 int PotAngle_nstep; /* Number of angles around the reference angle
236 for which the rotation potential is also
237 evaluated (for fit type 'potential' only) */
238 real PotAngle_step; /* Distance between two angles in degrees (for
239 fit type 'potential' only) */
240 real slab_dist; /* Slab distance (nm) */
241 real min_gaussian; /* Minimum value the gaussian must have so that
242 the force is actually evaluated */
243 real eps; /* Additive constant for radial motion2 and
244 flexible2 potentials (nm^2) */
245 gmx_enfrotgrp_t enfrotgrp; /* Stores non-inputrec rotation data per group */
249 int ngrp; /* Number of rotation groups */
250 int nstrout; /* Output frequency for main rotation outfile */
251 int nstsout; /* Output frequency for per-slab data */
252 t_rotgrp *grp; /* Groups to rotate */
253 gmx_enfrot_t enfrot; /* Stores non-inputrec enforced rotation data */
258 int type; /* type of AdResS simulation */
259 gmx_bool bnew_wf; /* enable new AdResS weighting function */
260 gmx_bool bchempot_dx; /*true:interaction table format input is F=-dmu/dx false: dmu_dwp */
261 gmx_bool btf_full_box; /* true: appy therm force everywhere in the box according to table false: only in hybrid region */
262 real const_wf; /* value of weighting function for eAdressConst */
263 real ex_width; /* center of the explicit zone */
264 real hy_width; /* width of the hybrid zone */
265 int icor; /* type of interface correction */
266 int site; /* AdResS CG site location */
267 rvec refs; /* Coordinates for AdResS reference */
268 real ex_forcecap; /* in the hybrid zone, cap forces large then this to adress_ex_forcecap */
269 gmx_bool do_hybridpairs; /* If true pair interaction forces are also scaled in an adress way*/
271 int * tf_table_index; /* contains mapping of energy group index -> i-th adress tf table*/
278 int eI; /* Integration method */
279 gmx_large_int_t nsteps; /* number of steps to be taken */
280 int simulation_part; /* Used in checkpointing to separate chunks */
281 gmx_large_int_t init_step; /* start at a stepcount >0 (used w. tpbconv) */
282 int nstcalcenergy; /* frequency of energy calc. and T/P coupl. upd. */
283 int cutoff_scheme; /* group or verlet cutoffs */
284 int ns_type; /* which ns method should we use? */
285 int nstlist; /* number of steps before pairlist is generated */
286 int ndelta; /* number of cells per rlong */
287 int nstcomm; /* number of steps after which center of mass */
288 /* motion is removed */
289 int comm_mode; /* Center of mass motion removal algorithm */
290 int nstcheckpoint; /* checkpointing frequency */
291 int nstlog; /* number of steps after which print to logfile */
292 int nstxout; /* number of steps after which X is output */
293 int nstvout; /* id. for V */
294 int nstfout; /* id. for F */
295 int nstenergy; /* number of steps after which energies printed */
296 int nstxtcout; /* id. for compressed trj (.xtc) */
297 double init_t; /* initial time (ps) */
298 double delta_t; /* time step (ps) */
299 real xtcprec; /* precision of xtc file */
300 real fourier_spacing; /* requested fourier_spacing, when nk? not set */
301 int nkx, nky, nkz; /* number of k vectors in each spatial dimension*/
302 /* for fourier methods for long range electrost.*/
303 int pme_order; /* interpolation order for PME */
304 real ewald_rtol; /* Real space tolerance for Ewald, determines */
305 /* the real/reciprocal space relative weight */
306 int ewald_geometry; /* normal/3d ewald, or pseudo-2d LR corrections */
307 real epsilon_surface; /* Epsilon for PME dipole correction */
308 gmx_bool bOptFFT; /* optimize the fft plan at start */
309 int ePBC; /* Type of periodic boundary conditions */
310 int bPeriodicMols; /* Periodic molecules */
311 gmx_bool bContinuation; /* Continuation run: starting state is correct */
312 int etc; /* temperature coupling */
313 int nsttcouple; /* interval in steps for temperature coupling */
314 gmx_bool bPrintNHChains; /* whether to print nose-hoover chains */
315 int epc; /* pressure coupling */
316 int epct; /* pressure coupling type */
317 int nstpcouple; /* interval in steps for pressure coupling */
318 real tau_p; /* pressure coupling time (ps) */
319 tensor ref_p; /* reference pressure (kJ/(mol nm^3)) */
320 tensor compress; /* compressability ((mol nm^3)/kJ) */
321 int refcoord_scaling; /* How to scale absolute reference coordinates */
322 rvec posres_com; /* The COM of the posres atoms */
323 rvec posres_comB; /* The B-state COM of the posres atoms */
324 int andersen_seed; /* Random seed for Andersen thermostat (obsolete) */
325 real verletbuf_drift; /* Max. drift (kJ/mol/ps/atom) for list buffer */
326 real rlist; /* short range pairlist cut-off (nm) */
327 real rlistlong; /* long range pairlist cut-off (nm) */
328 int nstcalclr; /* Frequency of evaluating direct space long-range interactions */
329 real rtpi; /* Radius for test particle insertion */
330 int coulombtype; /* Type of electrostatics treatment */
331 int coulomb_modifier; /* Modify the Coulomb interaction */
332 real rcoulomb_switch; /* Coulomb switch range start (nm) */
333 real rcoulomb; /* Coulomb cutoff (nm) */
334 real epsilon_r; /* relative dielectric constant */
335 real epsilon_rf; /* relative dielectric constant of the RF */
336 int implicit_solvent; /* No (=explicit water), or GBSA solvent models */
337 int gb_algorithm; /* Algorithm to use for calculation Born radii */
338 int nstgbradii; /* Frequency of updating Generalized Born radii */
339 real rgbradii; /* Cutoff for GB radii calculation */
340 real gb_saltconc; /* Salt concentration (M) for GBSA models */
341 real gb_epsilon_solvent; /* dielectric coeff. of implicit solvent */
342 real gb_obc_alpha; /* 1st scaling factor for Bashford-Case GB */
343 real gb_obc_beta; /* 2nd scaling factor for Bashford-Case GB */
344 real gb_obc_gamma; /* 3rd scaling factor for Bashford-Case GB */
345 real gb_dielectric_offset; /* Dielectric offset for Still/HCT/OBC */
346 int sa_algorithm; /* Algorithm for SA part of GBSA */
347 real sa_surface_tension; /* Energy factor for SA part of GBSA */
348 int vdwtype; /* Type of Van der Waals treatment */
349 int vdw_modifier; /* Modify the VdW interaction */
350 real rvdw_switch; /* Van der Waals switch range start (nm) */
351 real rvdw; /* Van der Waals cutoff (nm) */
352 int eDispCorr; /* Perform Long range dispersion corrections */
353 real tabext; /* Extension of the table beyond the cut-off, *
354 * as well as the table length for 1-4 interac. */
355 real shake_tol; /* tolerance for shake */
356 int efep; /* free energy calculations */
357 t_lambda *fepvals; /* Data for the FEP state */
358 gmx_bool bSimTemp; /* Whether to do simulated tempering */
359 t_simtemp *simtempvals; /* Variables for simulated tempering */
360 gmx_bool bExpanded; /* Whether expanded ensembles are used */
361 t_expanded *expandedvals; /* Expanded ensemble parameters */
362 int eDisre; /* Type of distance restraining */
363 real dr_fc; /* force constant for ta_disre */
364 int eDisreWeighting; /* type of weighting of pairs in one restraints */
365 gmx_bool bDisreMixed; /* Use comb of time averaged and instan. viol's */
366 int nstdisreout; /* frequency of writing pair distances to enx */
367 real dr_tau; /* time constant for memory function in disres */
368 real orires_fc; /* force constant for orientational restraints */
369 real orires_tau; /* time constant for memory function in orires */
370 int nstorireout; /* frequency of writing tr(SD) to enx */
371 real dihre_fc; /* force constant for dihedral restraints (obsolete) */
372 real em_stepsize; /* The stepsize for updating */
373 real em_tol; /* The tolerance */
374 int niter; /* Number of iterations for convergence of */
375 /* steepest descent in relax_shells */
376 real fc_stepsize; /* Stepsize for directional minimization */
377 /* in relax_shells */
378 int nstcgsteep; /* number of steps after which a steepest */
379 /* descents step is done while doing cg */
380 int nbfgscorr; /* Number of corrections to the hessian to keep */
381 int eConstrAlg; /* Type of constraint algorithm */
382 int nProjOrder; /* Order of the LINCS Projection Algorithm */
383 real LincsWarnAngle; /* If bond rotates more than %g degrees, warn */
384 int nLincsIter; /* Number of iterations in the final Lincs step */
385 gmx_bool bShakeSOR; /* Use successive overrelaxation for shake */
386 real bd_fric; /* Friction coefficient for BD (amu/ps) */
387 int ld_seed; /* Random seed for SD and BD */
388 int nwall; /* The number of walls */
389 int wall_type; /* The type of walls */
390 real wall_r_linpot; /* The potentail is linear for r<=wall_r_linpot */
391 int wall_atomtype[2]; /* The atom type for walls */
392 real wall_density[2]; /* Number density for walls */
393 real wall_ewald_zfac; /* Scaling factor for the box for Ewald */
394 int ePull; /* Type of pulling: no, umbrella or constraint */
395 t_pull *pull; /* The data for center of mass pulling */
396 gmx_bool bRot; /* Calculate enforced rotation potential(s)? */
397 t_rot *rot; /* The data for enforced rotation potentials */
398 real cos_accel; /* Acceleration for viscosity calculation */
399 tensor deform; /* Triclinic deformation velocities (nm/ps) */
400 int userint1; /* User determined parameters */
408 t_grpopts opts; /* Group options */
409 t_cosines ex[DIM]; /* Electric field stuff (spatial part) */
410 t_cosines et[DIM]; /* Electric field stuff (time part) */
411 gmx_bool bQMMM; /* QM/MM calculation */
412 int QMconstraints; /* constraints on QM bonds */
413 int QMMMscheme; /* Scheme: ONIOM or normal */
414 real scalefactor; /* factor for scaling the MM charges in QM calc.*/
415 /* parameter needed for AdResS simulation */
416 gmx_bool bAdress; /* Is AdResS enabled ? */
417 t_adress *adress; /* The data for adress simulations */
420 #define DEFORM(ir) ((ir).deform[XX][XX] != 0 || (ir).deform[YY][YY] != 0 || (ir).deform[ZZ][ZZ] != 0 || (ir).deform[YY][XX] != 0 || (ir).deform[ZZ][XX] != 0 || (ir).deform[ZZ][YY] != 0)
422 #define DYNAMIC_BOX(ir) ((ir).epc != epcNO || (ir).eI == eiTPI || DEFORM(ir))
424 #define PRESERVE_SHAPE(ir) ((ir).epc != epcNO && (ir).deform[XX][XX] == 0 && ((ir).epct == epctISOTROPIC || (ir).epct == epctSEMIISOTROPIC))
426 #define NEED_MUTOT(ir) (((ir).coulombtype == eelEWALD || EEL_PME((ir).coulombtype)) && ((ir).ewald_geometry == eewg3DC || (ir).epsilon_surface != 0))
428 #define IR_TWINRANGE(ir) ((ir).rlist > 0 && ((ir).rlistlong == 0 || (ir).rlistlong > (ir).rlist))
430 #define IR_ELEC_FIELD(ir) ((ir).ex[XX].n > 0 || (ir).ex[YY].n > 0 || (ir).ex[ZZ].n > 0)
432 #define IR_EXCL_FORCES(ir) (EEL_FULL((ir).coulombtype) || (EEL_RF((ir).coulombtype) && (ir).coulombtype != eelRF_NEC) || (ir).implicit_solvent != eisNO)
433 /* use pointer definitions of ir here, since that's what's usually used in the code */
434 #define IR_NPT_TROTTER(ir) ((((ir)->eI == eiVV) || ((ir)->eI == eiVVAK)) && (((ir)->epc == epcMTTK) && ((ir)->etc == etcNOSEHOOVER)))
436 #define IR_NVT_TROTTER(ir) ((((ir)->eI == eiVV) || ((ir)->eI == eiVVAK)) && ((!((ir)->epc == epcMTTK)) && ((ir)->etc == etcNOSEHOOVER)))
438 #define IR_NPH_TROTTER(ir) ((((ir)->eI == eiVV) || ((ir)->eI == eiVVAK)) && (((ir)->epc == epcMTTK) && (!(((ir)->etc == etcNOSEHOOVER)))))