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
Received on Fri Jan 24 2003 - 06:38:53 PST
