AMBER Archive (2001)

Subject: Re: RESP charges (correction)

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Wed Oct 10 2001 - 02:15:53 CDT

Dear Eva
 and all RESP users interested,

though you put the options in the right order for the 1st and 2nd stage,
there is still a mistake as I see it. As I'm showing below, in the 2nd stage
of RESP, you need to put -99 to C atom and 0 to the 1st H atom and n to the
other H atoms of a methyl, for example. You put 0 to C atoms, haven't you?

 E.g. methyl
> > line atom weight ivary
> > 33 6 -99
> > 34 1 0
> > 35 1 34
> > 36 1 34
> >
Hope this helps, :->

      Martin Lepsik
> >
>