Re: [gmx-users] Charge system simulation problem

On 11/26/18 11:02 PM, Karpurmanjari Kakati wrote: Hi Justin, Because I have self generated the itp file, and that's the only place where charge in terms of partial charge is added. Is the problem lying there? Yes. Your charges don't add up to an integer, so there is something wrong somewhe

Re: [gmx-users] Charge system simulation problem

Hi Justin, Because I have self generated the itp file, and that's the only place where charge in terms of partial charge is added. Is the problem lying there? Also can't we denote the partial charges in decimal because in real some atoms will have net charges that can be decimal values due to pr

Re: [gmx-users] Charge system simulation problem

On 11/26/18 12:01 AM, Karpurmanjari Kakati wrote: Dear All, My System contains, while doing NVT of the same, I got the following Note *NOTE 1 [file sa.top, line 80]: System has non-zero total charge: 12.936997 Total charge should normally be an integer. See http://www.gromacs.org/Docu

[gmx-users] Charge system simulation problem

Dear All, My System contains, while doing NVT of the same, I got the following Note *NOTE 1 [file sa.top, line 80]: System has non-zero total charge: 12.936997 Total charge should normally be an integer. See http://www.gromacs.org/Documentation/Floating_Point_Arithmetic