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.
-Justin
Hi Justin:
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.
best
Albert
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