On 9/18/15 12:20 AM, Maryam Kowsar wrote:
Thaks justin!
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.
Neither does anyone here, because you haven't provided any useful information
about the problem. You need to tell us (1) exactly what you're doing - what
you've added and how you've done it and (2) exactly what the error message is -
copied and pasted from the terminal, not re-typed or interpreted.
-Justin
On Friday, September 18, 2015, Justin Lemkul <jalem...@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
ffnonbonded.itp.
-Justin
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
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University of Maryland, Baltimore
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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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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