On Wed, Feb 20, 2013 at 1:11 AM, Theodosia Teo <theodosiaths.gmail.com>wrote:
> Thanks for the comment. Just a quick question, how to checkoverlap after
> energy minimisation, as that time I would only have mdcrd, output and rst
> files. So how can I convert rst to inpcrd?
>
restart and inpcrd files are exactly the same format.
Sometimes they have velocity and coordinate information (restarts following
MD) and sometimes they have only coordinate information (restarts following
minimization and those printed by tleap).
Also, mdcrd files are readable by cpptraj/ptraj as well (that's the whole
point of those programs).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Feb 20 2013 - 05:00:04 PST
