On 11/5/13 10:34 AM, J Alizadeh wrote:
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 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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