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.scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++
Received on Tue Mar 18 2003 - 17:53:02 PST
