[AMBER] pmemd and internal dielectric

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From: Serguei Vassiliev <svassiliev1.gmail.com>
Date: Fri, 25 Sep 2009 11:47:50 -0400

Dear all,

I am doing GB calculations with sander and pmemd. When intdiel = 2.0 sander
scales both EEL and EEL1-4 energy terms, while pmemd appears to scale only
EEL. Could anybody comment on this? It look to me like a bug in pmemd.

Thanks,

Sergey
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Received on Fri Sep 25 2009 - 09:00:01 PDT