[gmx-users] Re: Replacing atom

[Justin Lemkul]

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
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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