[gmx-users] GaussView 4.0 and ITP adjuster

Dr. Vitaly Chaban vvchaban at gmail.com
Mon Sep 9 12:46:08 CEST 2013


GaussView is a supplement to Gaussian to prepare input files and visualize
some (but far not all) results. Of course, it has nothing to do with
gromacs and its topologies.

Or, do I misunderstand you?

Dr. Vitaly V. Chaban

On Sun, Sep 8, 2013 at 1:29 PM, MUSYOKA THOMMAS <
mutemibiochemistry at gmail.com> wrote:

> Dear Users,
> I am trying to run Protein-Ligand MD simulations using GROMACS. However, i
> seem to be lost in building correct ligand topologies. I came across an
> article explaining that the above mentioned softwares can be used to build
> a ligand topology file that can act as a guide in allocating correct
> charges and charge groups. Is there anyone who have used them before? If
> you have, would you kindly help me in finding my way especially in
> generating .out files using the GaussView.
> Thank you.
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