On Tue, Jul 17, 2012 at 8:53 AM, Osman, Roman <roman.osman.mssm.edu> wrote:
> Thanks Jason,
> I figured this one out on my own.
> It's a pity this change prevents the use of solvated non periodic
> trajectories. It had some freedom that was useful instead of creating
> multiple trajectories.
> Perhaps you may consider reinstating it with some other options that will
> let the program know whether the solvated topology is periodic or not.
> Thanks for your help,
> Rami
>
I will likely turn this into a warning instead of a fatal error. I agree
it's probably a little overzealous in terms of checking. You can disable
this check by hand with possibly no adverse side effects by commenting out
lines 621 and 622 of make_trajs.py (in
$AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA_mods).
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 Tue Jul 17 2012 - 06:30:03 PDT
