I'm not sure if there is a problem, if you are comparing net charge from
leap to e.g. sander. It seems the software adapts.
Bill
On 8/29/17 12:42 AM, Saikat Pal wrote:
> Dear all,
> I am facing this problem in case of minimization and heating also.
>
> Sum of charges from parm topology file = 0.00000006 Forcing neutrality...
> | Running AMBER/MPI version on 64 nodes
>
> If I run this job in 1 node it is running .In xleap charge is 0.00000. Is there any solution??Please help me out .I am running this job in amber14-sander.MPI.
> Thanks And Regards ,
> Saikat
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Received on Tue Aug 29 2017 - 01:00:04 PDT
