On Mon, 2014-03-31 at 19:26 +0530, DEBOSTUTI GHOSHDASTIDAR wrote:
> Thanks Jason, I created the frcmod file and the OFF file. But couldnt
> figure out how to generate the prep file using tleap and the OFF file.
First off, why do you need the Amber prep file in the first place? The
OFF file is a better file format (as are the mol2 and mol3 file
formats). Unless you need the file for a program _other_ than for use
in Amber (that only takes Amber prep files), I would suggest just using
the OFF file or a mol2/mol3 file.
That said, you can use the "saveAmberPrep" or "saveMol2" commands to
create a prep or mol2 file in tleap. So something like this
loadOFF my_library.off
saveAmberPrep X my_prep.prepi
or
loadOFF my_library.off
saveMol2 X my_mol2.mol2 1
or
loadOFF my_library.off
saveMol3 X my_mol3.mol3 1
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Mar 31 2014 - 07:30:02 PDT
