[gmx-users] Pro-lig under one molecule type

Subhashree Rout subhashree.rout at kiitbiotech.ac.in
Thu Feb 18 12:23:06 CET 2016

Thank you Sir for your suggestions. But sir I am simulating only protein in
water where pdb2gmx itself generates topol.top and porse.itp files. The
topol.top file is already have command to include .itp file generated by
gmx. In editconf defining boxtype with cubic and dimension 1.0.

On Thu, Feb 18, 2016 at 4:11 PM, Nikhil Maroli <scinikhil at gmail.com> wrote:

> HI,
> you can follow this tutorial ,you might seen it but missed the part of
> topol.top
> you have to include *itp files and Molecules in topology,it is very easy
> There are lots of threads in this mailing list regarding this,
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-
> tutorials/complex/
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Subhashree Rout
PhD Scholar
Bioinformatics Lab
KIIT School of Biotechnology
KIIT University

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