hp=hook_params;
md=moldyn;
+ tau=1.0;
+ steps=0;
+
/* switch on t scaling */
if(md->schedule.count==0)
set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
moldyn_set_log(&md,SAVE_STEP,LOG_S);
moldyn_set_log(&md,CREATE_REPORT,0);
+ /* next neighbour distance for critical checking */
+ set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
/*
* let's do the actual md algorithm now
*