On Sat, Mar 19, 2011 at 5:57 PM, Eliac Brown <eliacbrown.yahoo.com> wrote:
> If you don't mind, if there is a default value for the non-defined atoms,
> so why sometimes it complains and gives me "bad atom type" error?
>
It does this if gbsa=2.
> One more question, sorry, is there any option to calculate molecular volume
> f the studied ligand. I spent all the last couple of days trying to find a
> way but I failed.
>
You definitely *can*. Whether it's implemented in existing AmberTools
software (or other software), I don't know. I've never had any need to
calculate it. If others know something I don't they may chime in.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sat Mar 19 2011 - 19:30:02 PDT
