Dear Amber users,
I just wanted to do some mmpbsa/gbsa calculations with different dielectric
constants. So I added the dielc= command in the &cntrl section of my input
files and ran preparation and MD-runs again. But when I checked some
snapshots of my MDs the protein looks pretty distorted and I think this
couldn't be right. So do I really have to re-run everything or do I only
have to change the dielectric constant in the mmpbsa/gbsa sections?
Thanks in advance,
Bernhard
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Received on Mon May 30 2011 - 01:00:03 PDT
