[gmx-users] Re: How to generate a .itp file for molecules

Justin Lemkul jalemkul at vt.edu
Tue Sep 18 20:01:20 CEST 2012

On 9/18/12 1:56 PM, Ali Alizadeh wrote:
> Dear Justin
> Your link did not help me for generate the methane.itp file but generated
> my propane.itp file.

I would suggest you contact the developers of SwissParam to understand why it 
did not work.  Likely there are some limitations on what types of molecules are 
acceptable based on their algorithm.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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