[AMBER] writing trr trajectory

From: newamber list <newamberlist.gmail.com>
Date: Tue, 30 Sep 2014 23:50:43 +0100

Dear All

I am converting my amber traj netcdf to gromacs trr file with cpptraj.
When I use trr for some analysis in gromacs I get error (in gromacs) that
atoms does not match which I have checked is not an issue.

I suspect this might be due to absence of velocity info in my amber traj
netcdf and trr should have velocity and force information. How cpptraj
considers this while writing trr? I mean does it keep the original format
of trr even if velocity info is missing in netcdf file. May be this is
reason why gromacs can not find enough points in trr file. But again the
trr file written by amber is read fine with vmd.

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Received on Tue Sep 30 2014 - 16:00:02 PDT
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