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

Justin A. Lemkul jalemkul at vt.edu
Sat Jul 12 12:15:40 CEST 2008

> Hi Prasun,
> Running 'pdb2gmx' command on the pdb file generates 'posre.itp' file
> along with .top and .gro files.

...with one caveat: the molecule you're looking to parameterize must be defined 
in an .rtp entry.  I suspect if one needs to generate an .itp file for a ligand, 
this will not be the case :)


> Deepesh
> On 7/12/08, prasun kumar <prasun30 at gmail.com> 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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