AMBER Archive (2003)

Subject: question about mm_pbsa?

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Tue Mar 18 2003 - 14:00:46 CST

Hi:
   I changed IGB=1, then I get new error:

bad atom type: c3

   c3 is atom type used in gaff force field. But the program can not identify
it. It's kind of strange.

Lishan

>
> 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