On Sat, Jul 26, 2014, Changqing Yan wrote:
> Thanks dac. You got the problem right. I used tleap in Amber 9 to generate
> the pdb file and used Amber 12 to run MD.
>
> All in all, the answer I really want to know is, are the MD and free energy
> calculation results reliable? Thanks.
You can use the parmed.py program (or a text editor) to examine the masses in
your prmtop file to make sure they are the correct ones. (I expect they will
be OK).
....dac
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Received on Sat Jul 26 2014 - 06:30:02 PDT
