On Tue, Jul 31, 2012 at 3:44 AM, Tong Zhu <tongzhu9110.gmail.com> wrote:
> Dear Siavoush,
>
> I'am sorry that I also don't know how to source these files into amber.
> However, you can follow the instructions in the MCPB manual, and drive
> the PREP and FRCMOD files yourself. Its very easy to use....
>
There's a good reason you don't know how to source these files into 'amber'
(by that, I assume you meant tleap/xleap -- one of the parameter building
files)... It can't be done. Only MTK++ understands XML files, and as a
result you will have to use an MTK++-related program (e.g., MCPB) to
convert them into something Amber understands.
Furthermore, I suggest that you experiment with the files and consult the
MTK++ manual for questions. MTK++ is not widely used among Amber
developers to my knowledge, and as a result does not receive the same level
of support that other packages do.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jul 31 2012 - 08:30:03 PDT
