On Mar 10, 2013, at 6:23 AM, Vaibhav Dixit <vaibhavadixit.gmail.com> wrote:
> Dear All,
> I am trying to use Heme parameters/atom types given in this
> paper.<http://onlinelibrary.wiley.com/doi/10.1002/jcc.21922/abstract>
> Authors have given mol2 and frcmod for Heme (in supporting info). But to
> generate suitable prmtop and inpcrd files we need both prepin and frcmod
> files.
This is not true. You need a frcmod file and a suitable library file with the residue template. The mol2 file works as a library template just like the amber prep file does (as does the OFF library file, the mol3 file, and the deprecated* prep files).
Just use the mol2 file directly via the loadmol2 command in tleap.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project
University of Florida
Ph.D. Candidate
352-392-4032
* it's not really deprecated, but there is desire to make it so, and using the prep format is becoming increasingly discouraged
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Received on Sun Mar 10 2013 - 08:30:04 PDT
