On Fri, Feb 07, 2014, Arjun Sharma wrote:
>
> I have trouble running short minimization steps in sander
Can you post the mdout file from this run? Among other things, that will
tell us what version of sander you are using, and how far the calculation got.
Is there any evidence of problems in that file?
Is this a periodic simulation? If not, you need to set ntb=0 in the input
file?
I could make more guesses, but that is probably not very helpful until
we have more information.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 07 2014 - 18:30:08 PST
