On 11/5/13 10:34 AM, J Alizadeh wrote:
Hi,
I need to replace an atom with another in the considered system.
I'd like to know if it is possible and if so what changes I need to do.
The coordinate file replacement is trivial. Just open the file in a text editor
and repname the atom. The topology is trickier, because you need a whole new
set of parameters.
-Justin
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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