Artur Galstyan wrote:
> Dear Amber users,
>
> I have a question regarding RESP input file, namely
> in the 7th, 7.1th area of the RESP-input.
> I want to constrain the charge for a group of atoms in the molecule, but
> from the Amber manual it is not so clear for me how to do it. If I
> constrain just one atom it is running, for example:
> 1 -0.28
> 1 1
> 1 -0.18
> 1 2
> 1 0.06
> 1 3
>
> But if I try to constrain the charge for a group, it dosn't working.
> 3 -0.40
> 1 1 2 3
> I think i am making mistake in format.
>
> Could anybody send me examples please!
>
> Thank you
>
With that input you are telling RESP to restraing atom 1 from molecule 1
and atom 3 from molecule 2!
From what I understand you want atom 1, 2 and 3 (from molecule 1) to
have a global charge of -0.40.
If I'm correct, your input should be:
3 -0.40
1 1 1 2 1 3
Hope it helps
Marco Preto
Research Assistant
Theoretical Chemistry Group
FCUP - Portugal
Received on Wed Oct 30 2002 - 08:50:21 PST
