On Tue, Aug 29, 2017, Saikat Pal wrote:
> I am facing this problem in case of minimization and heating also.
> Sum of charges from parm topology file = 0.00000006 Forcing neutrality...
I agree with Bill: this is no evidence of a problem.
> | Running AMBER/MPI version on 64 nodes
Be sure run some performance tests vs. number of nodes. sander.MPI is
unlikely to work well on 64 nodes for most systems. You will often get
better performance on fewer nodes. And, of course, use pmemd.MPI if you
can.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 29 2017 - 05:00:02 PDT
