[gmx-users] Mentioning proper and improper torsions

[Justin Lemkul]

On Wed, Mar 20, 2013 at 9:02 AM, 라지브간디 <rajiv at kaist.ac.kr> wrote:

> Dear gmx,
>
>
> How would i add the proper and improper torsions for heme with ligand,
> which created by gromos43a1? I do not see any options in topology file
> created by pdb2gmx either in gromos43a1 ffbonded file. Thanks in advance,
>
>
>
If there are interactions that are not accounted for (since you haven't
said how you generated the topology), simply add them in manually.  If
there are parameters missing at the force field level, you have to derive
them and then either add them to ffbonded.itp or to the topology directly.

-Justin

-- 

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

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