Thank you for the quick replies. I just didn't know where to start. I will
look into the tutorials.
Nicole
On Wed, Oct 16, 2013 at 12:25 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Nicole,
>
> if you need to generate a new FF library for your molecule you might
> be interested in using the R.E.D. tools and/or R.E.D. Server.
> Tutorials are also available at q4md-forcefieldtools.org.
>
> regards, Francois
>
>
> > I am running constant pH on a system have substrates in the active site.
> > Running the Apo structure was very straight forward but when running
> tleap
> > with the substrates and the enzyme it does not recognize the atom type of
> > the substrates. I think I need to go about setting up a topology file
> for
> > the substrates, but I am not sure how I should do this. Is it done in a
> > similar fashion as a regular MD run or is it a keyword in the
> tleap.infile?
>
>
>
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Received on Wed Oct 16 2013 - 05:00:02 PDT
