Hi,
I was just wondering if anyone has experience with using aMD (accelerated
MD as described in setion 4.10 of the manual) in conjunction with GB
implicit solvent?
Would there be a problem doing this? (I don't think there will be from a
code perspective, i.e. one can run it, but is it ok from a scientific
perspective?)
Running aMD in explicit solvent may (of course) lead to a more realistic
ensemble.
Thanks,
Marc
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Received on Fri Oct 05 2012 - 09:00:03 PDT
