AMBER Archive (2009)

Subject: [AMBER] pmemd and internal dielectric

From: Serguei Vassiliev (svassiliev1_at_gmail.com)
Date: Fri Sep 25 2009 - 10:47:50 CDT

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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