[gmx-users] Using newly defined residue to neutralize the system
sajeewasp at gmail.com
Wed Jan 18 20:22:37 CET 2017
So it should be monoatomic? Because this ion is a complex ion which has 19
atoms. So there would be no way of neutralizing with that kind of an ion
using genion I guess.
On Wed, Jan 18, 2017 at 9:37 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 1/18/17 3:04 AM, Sajeewa Pemasinghe wrote:
>> Hi all,
>> I have an itp file to a new residue MGH. It is an ion with a (+2) charge.
>> have included the itp file in the topology file using #include MGH.itp. My
>> question is, will I be able to use this MGH ion to neutralize my system
>> using "gmx genion" without any further modifications to the forcefield
>> files? If there are further modifications needed could you please tell me
>> what they are?
> gmx genion will a monoatomic ion of whatever name you choose (-pname) and
> whatever charge (-pq). The name you give should match whatever is in
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
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