[AMBER] parmed units and version numbers

From: <hannes.loeffler.stfc.ac.uk>
Date: Sat, 14 May 2016 13:49:24 +0000


looks like a few things have changed since I last looked into parmed...

How is the version number supposed to be understood now? The one in AmberTools 14 I have is 15.0b, the one from AmberTools 16 is 2.4.0.

The unit of the dihedral phase appears to have changed. In the fragment below it seems it is now in degrees. Is that right?

import sys
import itertools
from parmed.amber.readparm import AmberParm

parm = AmberParm(sys.argv[1])

for dihedral in itertools.chain(parm.dihedrals_inc_h,
    print dihedral.type.phase

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Received on Sat May 14 2016 - 07:00:04 PDT
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