AMBER Archive (2002)

Subject: Re: IDECOMP

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Wed Oct 30 2002 - 14:11:13 CST

Hi,

as it says in the manual, at the moment, the decomposition scheme is
meant to (only) work in conjunction with mm_pbsa, i.e. for a
single-point energy evaluation of a single snapshot (I will prepare a
patch against non-intended usage). I admit that your idea might be
interesting, but it will be a longer-term goal.

Best regards

Holger

> I used idecomp=1 during sander minimization in amber7 with igb=2
> but I get an ouput where the energy(ies) occasionally drops
> to zero and eventually stays at zero after a particular residue
> (around residue 340, a lysine):
> ...
> Does anybody have an idea what this means or what I might be
> doing wrong? Below is my min.in file.
> ...
> Thanks you,
> Mark 

-- 
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
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