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
Received on Tue Mar 18 2003 - 20:53:01 PST
