[gmx-users] New atom definition
maryam.kowsar at gmail.com
Fri Sep 18 06:20:48 CEST 2015
I did it several times and it worked. But now when i want to add some
neutral gas or heavy atoms it stops me with the error that the atom is not
defined. I dont know where i make a mistake.
On Friday, September 18, 2015, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 9/17/15 3:08 PM, Maryam Kowsar wrote:
>> Dear all,
>> I want to use some atoms that are not implemented in gromacs. If i even
>> make a .gro file, making a topology is a problem. What should i do?
> Derive parameters in a manner consistent with the desired force field and
> add all necessary bonded and nonbonded parameters to ffbonded.itp and
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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