On Sun, Jul 15, 2012 at 6:42 PM, Yun Shi <yunshi09.gmail.com> wrote:
> Hi everyone,
>
> These may be some basics. But how can I read the parameters in a .prmtop
> file (e.g. I want to know the dihedral parameters including force constant
> and periodicity) in human-readable text?
>
You can use xparmed.py to print all dihedrals or you can use xparmed.py to
print an frcmod file with all of the parameters found in it.
HTH,
Jason
>
> And what does those 'X's mean in parm99.dat (e.g. X -OS-P -X)? If the
> combination is CT-OS-P -O2, should tleap automatically assign the dihedral
> parameters of X -OS-P -X to this combination, since nothing else match this
> combination?
>
> Thanks,
> Yun
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sun Jul 15 2012 - 17:30:02 PDT
