Re: [AMBER] conversion of gromacs trajrctory file (xtc) to amber trajectory file (mdcrd) / problem in water moecules.

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sun, 26 Dec 2010 20:36:28 -0800

> If coordinates exist already, then tleap/sleap should just use
> those coordinates when you create a topology and restart file.

Leap will not determine the O-H bond length from the gromacs
trajectory. And if you ran the prmtop/inpcrd in sander or pmemd,
the length should immediately go to what the bond spec is for OW-HW
in the parm.dat file, no matter what it started out as in the pdb.


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Received on Sun Dec 26 2010 - 21:00:03 PST
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