Re: [gmx-users] Re: Replacing atom

2013-11-05 Thread 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

--
==

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

[email protected] | (410) 706-7441

==
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[gmx-users] Re: Replacing atom

2013-11-05 Thread J Alizadeh 
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.

thanks
j.rahrow


On Thu, Oct 31, 2013 at 12:47 PM, 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.
>
> thanks
> j.rahrow
>
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