> I ran an explicit water simulation (TIP3P, PBC, counter ions,
> pme, etc) using PMEMD version 8. The problem is that when I visualize
> the trajectory it seems to advance very little except every 4th
> trajectory step. The system is of medium size ( 48732 Atoms) and my
> input file is below:
...
> nrespa=4,
If this problem is every 4th step, likely the NRESPA is the culprit.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Oct 20 2009 - 18:00:03 PDT
