[gmx-users] errors with charmm36 ?
mailmd2011 at gmail.com
Tue Jan 14 16:48:05 CET 2014
On 01/14/2014 04:12 PM, Justin Lemkul wrote:
> The .top is what matters, and your topology showed a clearly different
> order of atoms. Check the correspondence of the output configuration
> from pdb2gmx and the .top file. Inputs and .rtp entries are
> irrelevant once pdb2gmx is done working.
Many thanks for your helpful advices. The problem solved now. I some
kind of mix the old c36 FF with the new one. I just update it in my
system few days ago.
thanks again for sugguestions.
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