[gmx-users] .itp and .rtp file modifications?

[Justin Lemkul]

On 9/29/12 11:47 PM, Elie M wrote:
>
> Dear all,
> I am trying to minimize the energy of a polymer system I have. I have successfully modified the n2t file to include force fields for atoms that were not present. However now I am using "grompp" before using mdrun (to minimize). However I have a question should the .ITP and .RTP files be modified accordingly and if yes how is this possible? Any information of how to modify them?
>

If g_x2top is providing you with a suitable topology, then no adjustments need 
to be made.  g_x2top uses .n2t files like pdb2gmx uses .rtp files - they provide 
the building blocks for topologies.

-Justin

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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