AMBER Archive (2003)

Subject: RESP-group constraint

From: Artur Galstyan (artari_at_chemie.fu-berlin.de)
Date: Fri Jan 24 2003 - 08:38:53 CST

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 

-- 
Artur Galstyan