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48 #include "gmx_random.h"
50 #include "mtop_util.h"
52 static void low_mspeed(real tempi,
53 gmx_mtop_t *mtop,rvec v[], gmx_rng_t rng)
57 real ekin,temp,mass,scal;
58 gmx_mtop_atomloop_all_t aloop;
64 aloop = gmx_mtop_atomloop_all_init(mtop);
65 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
69 for (m=0; (m<DIM); m++) {
70 v[i][m]=sd*gmx_rng_gaussian_real(rng);
71 ekin += 0.5*mass*v[i][m]*v[i][m];
76 temp=(2.0*ekin)/(nrdf*BOLTZ);
78 scal=sqrt(tempi/temp);
79 for(i=0; (i<mtop->natoms); i++)
80 for(m=0; (m<DIM); m++)
83 fprintf(stderr,"Velocities were taken from a Maxwell distribution at %g K\n",
87 "Velocities were taken from a Maxwell distribution\n"
88 "Initial generated temperature: %12.5e (scaled to: %12.5e)\n",
93 void maxwell_speed(real tempi,int seed,gmx_mtop_t *mtop, rvec v[])
101 fprintf(stderr,"Using random seed %d for generating velocities\n",seed);
104 rng = gmx_rng_init(seed);
106 low_mspeed(tempi,mtop,v,rng);
108 gmx_rng_destroy(rng);
111 real calc_cm(FILE *log,int natoms,real mass[],rvec x[],rvec v[],
112 rvec xcm,rvec vcm,rvec acm,matrix L)
122 for(i=0; (i<natoms); i++) {
126 for(m=0; (m<DIM); m++) {
127 xcm[m]+=m0*x[i][m]; /* c.o.m. position */
128 vcm[m]+=m0*v[i][m]; /* c.o.m. velocity */
129 acm[m]+=m0*a0[m]; /* rotational velocity around c.o.m. */
133 for(m=0; (m<DIM); m++) {
139 #define PVEC(str,v) fprintf(log,\
140 "%s[X]: %10.5e %s[Y]: %10.5e %s[Z]: %10.5e\n", \
141 str,v[0],str,v[1],str,v[2])
149 for(i=0; (i<natoms); i++) {
151 for(m=0; (m<DIM); m++)
152 dx[m]=x[i][m]-xcm[m];
153 L[XX][XX]+=dx[XX]*dx[XX]*m0;
154 L[XX][YY]+=dx[XX]*dx[YY]*m0;
155 L[XX][ZZ]+=dx[XX]*dx[ZZ]*m0;
156 L[YY][YY]+=dx[YY]*dx[YY]*m0;
157 L[YY][ZZ]+=dx[YY]*dx[ZZ]*m0;
158 L[ZZ][ZZ]+=dx[ZZ]*dx[ZZ]*m0;
169 void stop_cm(FILE *log,int natoms,real mass[],rvec x[],rvec v[])
176 fprintf(log,"stopping center of mass motion...\n");
178 (void)calc_cm(log,natoms,mass,x,v,xcm,vcm,acm,L);
180 /* Subtract center of mass velocity */
181 for(i=0; (i<natoms); i++)
182 for(m=0; (m<DIM); m++)
186 (void)calc_cm(log,natoms,mass,x,v,xcm,vcm,acm,L);