AMBER Archive (2003)

Subject: Re: Question about mm_pbsa?

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Tue Mar 18 2003 - 11:06:20 CST

Hi,

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 mm_pbsa.in). The error message below occurs because
decomposition only works in the case of GB models (i.e. IGB must be > 0
in sander.in).

Best regards

Holger

> 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
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++