[AMBER] About INP in case of MS=1

From: Hiromasa WATANABE <hi-watanabe.hpc.co.jp>
Date: Thu, 03 Oct 2013 14:55:00 +0900

Hi,

About MM_PBSA in AMBER12, according to the manual,
INP is a option for the case of MS=0, and INP has no influence in case of MS=1, I think.

But, when MS=1,
(1) INP=1
(2) #INP=1
these two computation produce different PBCAL.

Does INP influence PB calculation in case of MS=1 ?

How should I set INP when MS=1 ?

-- 
Hiromasa WATANABE
Manager, Ph.D.
HPC Dept., Technology Gr., HPC SYSTEMS Inc.
Head office: LOOP-X 8F, 3-9-15 Wangan, Minato-ku, Tokyo, Japan 108-0022.
Email: hi-watanabe.hpc.co.jp
www.hpc.co.jp
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Received on Wed Oct 02 2013 - 23:00:04 PDT