moldyn->pt_scale|=ptype;
moldyn->p_tc=ptc;
- printf("[moldyn] p/t scaling:\n");
+ printf("[moldyn] p scaling:\n");
printf(" p: %s",ptype?"yes":"no ");
if(ptype)
moldyn->pt_scale|=ttype;
moldyn->t_tc=ttc;
- printf("[moldyn] p/t scaling:\n");
+ printf("[moldyn] t scaling:\n");
printf(" t: %s",ttype?"yes":"no ");
if(ttype)
printf("[moldyn] WARNING: forces too high / tau too small!\n");
/* zero absolute time */
- moldyn->time=0.0;
- moldyn->total_steps=0;
+ // should have right values!
+ //moldyn->time=0.0;
+ //moldyn->total_steps=0;
/* debugging, ignore */
moldyn->debug=0;
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;
- d=sqrt(d);
-
/* now count this bonding ... */
ba=data;