[gmx-users] How to generate .itp file for a given molecule

Justin A. Lemkul jalemkul at vt.edu
Sat Jul 12 12:14:46 CEST 2008

There is no set procedure, per se.  If you're looking to use a Gromos-based 
force field, PRODRG can give you a start, but otherwise open up your favorite 
text editor and the manual (Chapter 5), and be ready for some work!


prasun kumar wrote:
> dear users,
> I am facing a problem in generating the .itp file for a molecule that i 
> have created.can any one please tell me the procedure how to generate 
> the .itp file.Is there any way?
> thanx in advance.
> waiting for your suggestions
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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