Re: Question about mm_pbsa?

From: Holger Gohlke <>
Date: Tue, 18 Mar 2003 09:06:20 -0800


as it says in the manual, the IDECOMP variable in sander is meant to be
set by the mm_pbsa script (if DC=1 and according to DCTYPE in the
.DECOMP section in The error message below occurs because
decomposition only works in the case of GB models (i.e. IGB must be > 0

Best regards


> I try to decompose the energies for my MD result by using mm_pbsa. But it
> stops, and I get this information from the sander output.
> IDECOMP is not compatible with EWALD
> *** input error(s)
> I set IDECOMP =1. What is the problem? Please help.
> Lishan

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
Received on Tue Mar 18 2003 - 17:53:02 PST
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