Hi,
You might be interested in running R.E.D. Server; see:
http://q4md-forcefieldtools.org/REDS/
We can also post-process R.E.D. IV output with R.E.D. Python (our new
code version; not yet available) to generate atom types and frcmod
file(s). Just request a private assistance from the R.E.D. Server web
site:
http://q4md-forcefieldtools.org/REDS/faq.php#5
regards, Francois
> I am interested in molecular dynamics simulation with small molecule and
> protein to explore selectivity mechanism. But unfortunately I have
> encountered some problem and I need help.
>
>
>
> 1). The ligand I am using, contains Benzene sulfonamide group.
>
> 2). I found that Amber force field parameters for this particular group are
> missing.
>
> 3). I tried to use prmcheck in order to use default force field but the
> results were not satisfactory.
>
> 4). During my search on google I got prmtop file at the following link (
> http://archive.ambermd.org/200806/0257.html)but I don't know how to
> transfer these parameters to forcmod.
>
>
> So I need help to get the force field file for this group (Benzene
> sulfonamide). I will be grateful for this favor.
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Received on Fri Jul 26 2013 - 02:00:05 PDT
