[gmx-users] Re: Non integral charges
vvchaban at gmail.com
Mon Jan 17 15:34:51 CET 2011
On Mon, Jan 17, 2011 at 9:28 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Vitaly Chaban wrote:
>>> while using grompp I got a message :
>>> " System has non-zero total charge: -9.999998e-01"
>>> This is non integral charges. What should I add using genion?
>>> +1 charge? Why am I getting such non integral charges?
>>> I also checked for any breakage in the chain and found no such
>>> Kindly suggest
>>> With Regards
>> Dear MKS:
>> You should check the topology file(s) personally since it(they)
>> presumably not healthy.
> The magnitude of the deviation from -1 (only 0.000002) is almost certainly
> due to rounding errors and is nothing serious in this case.
So, one more cation is exactly what you need.
Dr. Vitaly V. Chaban, Ph.D.
Department of Chemistry
University of Rochester
Rochester, New York 14627-0216
The United States of America
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