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7 * GROningen MAchine for Chemical Simulations
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*/
97 enum { epgrppbcNONE
, epgrppbcREFAT
, epgrppbcCOS
};
100 int nat
; /* Number of atoms in the pull group */
101 atom_id
*ind
; /* The global atoms numbers */
102 int nat_loc
; /* Number of local pull atoms */
103 int nalloc_loc
; /* Allocation size for ind_loc and weight_loc */
104 atom_id
*ind_loc
; /* Local pull indices */
105 int nweight
; /* The number of weights (0 or nat) */
106 real
*weight
; /* Weights (use all 1 when weight==NULL) */
107 real
*weight_loc
; /* Weights for the local indices */
108 int epgrppbc
; /* The type of pbc for this pull group, see enum above */
109 atom_id pbcatom
; /* The reference atom for pbc (global number) */
110 rvec vec
; /* The pull vector, direction or position */
111 rvec init
; /* Initial reference displacement */
112 real rate
; /* Rate of motion (nm/ps) */
113 real k
; /* force constant */
114 real kB
; /* force constant for state B */
115 real wscale
; /* scaling factor for the weights: sum w m/sum w w m */
116 real invtm
; /* inverse total mass of the group: 1/wscale sum w m */
117 dvec x
; /* center of mass before update */
118 dvec xp
; /* center of mass after update before constraining */
119 dvec dr
; /* The distance from the reference group */
120 double f_scal
; /* Scalar force for directional pulling */
121 dvec f
; /* force due to the pulling/constraining */
125 int ngrp
; /* number of groups */
126 int eGeom
; /* pull geometry */
127 ivec dim
; /* used to select components for constraint */
128 real cyl_r1
; /* radius of cylinder for dynamic COM */
129 real cyl_r0
; /* radius of cylinder including switch length */
130 real constr_tol
; /* absolute tolerance for constraints in (nm) */
131 int nstxout
; /* Output frequency for pull x */
132 int nstfout
; /* Output frequency for pull f */
133 int ePBC
; /* the boundary conditions */
134 int npbcdim
; /* do pbc in dims 0 <= dim < npbcdim */
135 gmx_bool bRefAt
; /* do we need reference atoms for a group COM ? */
136 int cosdim
; /* dimension for cosine weighting, -1 if none */
137 gmx_bool bVirial
; /* do we need to add the pull virial? */
138 t_pullgrp
*grp
; /* groups to pull/restrain/etc/ */
139 t_pullgrp
*dyna
; /* dynamic groups for use with local constraints */
140 rvec
*rbuf
; /* COM calculation buffer */
141 dvec
*dbuf
; /* COM calculation buffer */
142 double *dbuf_cyl
; /* cylinder ref. groups COM calculation buffer */
144 FILE *out_x
; /* output file for pull data */
145 FILE *out_f
; /* output file for pull data */
149 int *grpcnt
; /* Number of home atoms in each freeze group */
150 real
*mass
; /* Total mass of the home atoms of each freeze group */
151 rvec
*force
; /* Total force on the home atoms of each freeze group for the last stepcnt steps */
152 rvec
*vel
; /* Velocity of each freeze group, calculated using the force summed over all threads */
153 double *dbuf
; /* Buffer for summing over all threads */
154 int stepcnt
; /* Number of steps since the last summation and update */
158 int eI
; /* Integration method */
159 gmx_large_int_t nsteps
; /* number of steps to be taken */
160 int simulation_part
; /* Used in checkpointing to separate chunks */
161 gmx_large_int_t init_step
; /* start at a stepcount >0 (used w. tpbconv) */
162 int nstcalcenergy
; /* fequency of energy calc. and T/P coupl. upd. */
163 int ns_type
; /* which ns method should we use? */
164 int nstlist
; /* number of steps before pairlist is generated */
165 int ndelta
; /* number of cells per rlong */
166 int nstcomm
; /* number of steps after which center of mass */
167 /* motion is removed */
168 int comm_mode
; /* Center of mass motion removal algorithm */
169 int nstcheckpoint
; /* checkpointing frequency */
170 int nstlog
; /* number of steps after which print to logfile */
171 int nstxout
; /* number of steps after which X is output */
172 int nstvout
; /* id. for V */
173 int nstfout
; /* id. for F */
174 int nstenergy
; /* number of steps after which energies printed */
175 int nstxtcout
; /* id. for compressed trj (.xtc) */
176 double init_t
; /* initial time (ps) */
177 double delta_t
; /* time step (ps) */
178 real xtcprec
; /* precision of xtc file */
179 int nkx
,nky
,nkz
; /* number of k vectors in each spatial dimension*/
180 /* for fourier methods for long range electrost.*/
181 int pme_order
; /* interpolation order for PME */
182 real ewald_rtol
; /* Real space tolerance for Ewald, determines */
183 /* the real/reciprocal space relative weight */
184 int ewald_geometry
; /* normal/3d ewald, or pseudo-2d LR corrections */
185 real epsilon_surface
; /* Epsilon for PME dipole correction */
186 gmx_bool bOptFFT
; /* optimize the fft plan at start */
187 int ePBC
; /* Type of periodic boundary conditions */
188 int bPeriodicMols
; /* Periodic molecules */
189 gmx_bool bContinuation
; /* Continuation run: starting state is correct */
190 int etc
; /* temperature coupling */
191 int nsttcouple
; /* interval in steps for temperature coupling */
192 int epc
; /* pressure coupling */
193 int epct
; /* pressure coupling type */
194 int nstpcouple
; /* interval in steps for pressure coupling */
195 real tau_p
; /* pressure coupling time (ps) */
196 tensor ref_p
; /* reference pressure (kJ/(mol nm^3)) */
197 tensor compress
; /* compressability ((mol nm^3)/kJ) */
198 int refcoord_scaling
;/* How to scale absolute reference coordinates */
199 rvec posres_com
; /* The COM of the posres atoms */
200 rvec posres_comB
; /* The B-state COM of the posres atoms */
201 int andersen_seed
; /* Random seed for Andersen thermostat. */
202 real rlist
; /* short range pairlist cut-off (nm) */
203 real rlistlong
; /* long range pairlist cut-off (nm) */
204 real rtpi
; /* Radius for test particle insertion */
205 int coulombtype
; /* Type of electrostatics treatment */
206 real rcoulomb_switch
; /* Coulomb switch range start (nm) */
207 real rcoulomb
; /* Coulomb cutoff (nm) */
208 real epsilon_r
; /* relative dielectric constant */
209 real epsilon_rf
; /* relative dielectric constant of the RF */
210 int implicit_solvent
;/* No (=explicit water), or GBSA solvent models */
211 int gb_algorithm
; /* Algorithm to use for calculation Born radii */
212 int nstgbradii
; /* Frequency of updating Generalized Born radii */
213 real rgbradii
; /* Cutoff for GB radii calculation */
214 real gb_saltconc
; /* Salt concentration (M) for GBSA models */
215 real gb_epsilon_solvent
; /* dielectric coeff. of implicit solvent */
216 real gb_obc_alpha
; /* 1st scaling factor for Bashford-Case GB */
217 real gb_obc_beta
; /* 2nd scaling factor for Bashford-Case GB */
218 real gb_obc_gamma
; /* 3rd scaling factor for Bashford-Case GB */
219 real gb_dielectric_offset
; /* Dielectric offset for Still/HCT/OBC */
220 int sa_algorithm
; /* Algorithm for SA part of GBSA */
221 real sa_surface_tension
; /* Energy factor for SA part of GBSA */
222 int vdwtype
; /* Type of Van der Waals treatment */
223 real rvdw_switch
; /* Van der Waals switch range start (nm) */
224 real rvdw
; /* Van der Waals cutoff (nm) */
225 int eDispCorr
; /* Perform Long range dispersion corrections */
226 real tabext
; /* Extension of the table beyond the cut-off, *
227 * as well as the table length for 1-4 interac. */
228 real shake_tol
; /* tolerance for shake */
229 int efep
; /* free energy interpolation no/yes */
230 double init_lambda
; /* initial value for perturbation variable */
231 double delta_lambda
; /* change of lambda per time step (1/dt) */
232 int n_flambda
; /* The number of foreign lambda points */
233 double *flambda
; /* The foreign lambda values */
234 real sc_alpha
; /* free energy soft-core parameter */
235 int sc_power
; /* lambda power for soft-core interactions */
236 real sc_sigma
; /* free energy soft-core sigma when c6 or c12=0 */
237 real sc_sigma_min
; /* minimum FE sc sigma (default: =sg_sigma) */
238 int nstdhdl
; /* The frequency for writing to dhdl.xvg */
239 int separate_dhdl_file
; /* whether to write a separate dhdl.xvg file
240 note: NOT a gmx_bool, but an enum */
241 int dhdl_derivatives
;/* whether to calculate+write dhdl derivatives
242 note: NOT a gmx_bool, but an enum */
243 int dh_hist_size
; /* The maximum size for the dH histogram */
244 double dh_hist_spacing
; /* The spacing for the dH histogram */
245 int eDisre
; /* Type of distance restraining */
246 real dr_fc
; /* force constant for ta_disre */
247 int eDisreWeighting
; /* type of weighting of pairs in one restraints */
248 gmx_bool bDisreMixed
; /* Use comb of time averaged and instan. viol's */
249 int nstdisreout
; /* frequency of writing pair distances to enx */
250 real dr_tau
; /* time constant for memory function in disres */
251 real orires_fc
; /* force constant for orientational restraints */
252 real orires_tau
; /* time constant for memory function in orires */
253 int nstorireout
; /* frequency of writing tr(SD) to enx */
254 real dihre_fc
; /* force constant for dihedral restraints */
255 real em_stepsize
; /* The stepsize for updating */
256 real em_tol
; /* The tolerance */
257 int niter
; /* Number of iterations for convergence of */
258 /* steepest descent in relax_shells */
259 real fc_stepsize
; /* Stepsize for directional minimization */
260 /* in relax_shells */
261 int nstcgsteep
; /* number of steps after which a steepest */
262 /* descents step is done while doing cg */
263 int nbfgscorr
; /* Number of corrections to the hessian to keep */
264 int eConstrAlg
; /* Type of constraint algorithm */
265 int nProjOrder
; /* Order of the LINCS Projection Algorithm */
266 real LincsWarnAngle
; /* If bond rotates more than %g degrees, warn */
267 int nLincsIter
; /* Number of iterations in the final Lincs step */
268 gmx_bool bShakeSOR
; /* Use successive overrelaxation for shake */
269 real bd_fric
; /* Friction coefficient for BD (amu/ps) */
270 int ld_seed
; /* Random seed for SD and BD */
271 int nwall
; /* The number of walls */
272 int wall_type
; /* The type of walls */
273 real wall_r_linpot
; /* The potentail is linear for r<=wall_r_linpot */
274 int wall_atomtype
[2];/* The atom type for walls */
275 real wall_density
[2]; /* Number density for walls */
276 real wall_ewald_zfac
; /* Scaling factor for the box for Ewald */
277 int ePull
; /* Type of pulling: no, umbrella or constraint */
278 t_pull
*pull
; /* The data for center of mass pulling */
279 t_rigid
*rigid
; /* The data for rigid body motion */
280 real cos_accel
; /* Acceleration for viscosity calculation */
281 tensor deform
; /* Triclinic deformation velocities (nm/ps) */
282 int userint1
; /* User determined parameters */
290 t_grpopts opts
; /* Group options */
291 t_cosines ex
[DIM
]; /* Electric field stuff (spatial part) */
292 t_cosines et
[DIM
]; /* Electric field stuff (time part) */
293 gmx_bool bQMMM
; /* QM/MM calculation */
294 int QMconstraints
; /* constraints on QM bonds */
295 int QMMMscheme
; /* Scheme: ONIOM or normal */
296 real scalefactor
; /* factor for scaling the MM charges in QM calc.*/
299 #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)
301 #define DYNAMIC_BOX(ir) ((ir).epc!=epcNO || (ir).eI==eiTPI || DEFORM(ir))
303 #define PRESERVE_SHAPE(ir) ((ir).epc != epcNO && (ir).deform[XX][XX] == 0 && ((ir).epct == epctISOTROPIC || (ir).epct == epctSEMIISOTROPIC))
305 #define NEED_MUTOT(ir) (((ir).coulombtype==eelEWALD || EEL_PME((ir).coulombtype)) && ((ir).ewald_geometry==eewg3DC || (ir).epsilon_surface!=0))
307 #define IR_TWINRANGE(ir) ((ir).rlist > 0 && ((ir).rlistlong == 0 || (ir).rlistlong > (ir).rlist))
309 #define IR_ELEC_FIELD(ir) ((ir).ex[XX].n > 0 || (ir).ex[YY].n > 0 || (ir).ex[ZZ].n > 0)
311 #define IR_EXCL_FORCES(ir) (EEL_FULL((ir).coulombtype) || (EEL_RF((ir).coulombtype) && (ir).coulombtype != eelRF_NEC) || (ir).implicit_solvent != eisNO)
312 /* use pointer definitions of ir here, since that's what's usually used in the code */
313 #define IR_NVT_TROTTER(ir) ((((ir)->eI == eiVV) || ((ir)->eI == eiVVAK)) && ((ir)->etc == etcNOSEHOOVER))
315 #define IR_NPT_TROTTER(ir) ((((ir)->eI == eiVV) || ((ir)->eI == eiVVAK)) && ((ir)->epc == epcMTTK))