md=moldyn;
- /* decrease temperature in every hook */
- set_temperature(md,md->t_ref-100.0);
+ /* switch to direct scaling in first hook */
+ if(md->schedule.count==0)
+ set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+ /* switch off temp scaling in second hook */
+ if(md->schedule.count==1)
+ set_pt_scale(md,0,0,0,0);
+
+
+ //set_temperature(md,md->t_ref-100.0);
+
return 0;
}
/* set p/t scaling */
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
// T_SCALE_BERENDSEN,100.0);
- set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+ set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
/* initial thermal fluctuations of particles (in equilibrium) */
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
- moldyn_add_schedule(&md,100,1.0);
+ moldyn_add_schedule(&md,1001,3.0);
+ moldyn_add_schedule(&md,501,1.0);
+ moldyn_add_schedule(&md,501,1.0);
/* schedule hook function */
moldyn_set_schedule_hook(&md,&hook,NULL);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
- moldyn_set_log(&md,VISUAL_STEP,10);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,5);
+ moldyn_set_log(&md,VISUAL_STEP,50);
/*
* let's do the actual md algorithm now