Dear Amber users,
I am deriving RESP charges of a new residue using Gaussian 09 rev B.01
(g09).
According to ‘AmberTools Bug Fixes (
http://ambermd.org/bugfixesat.html)
<
http://ambermd.org/bugfixesat.html%29>‘,
“In Gaussian09 rev B.01, the facility to write out the electrostatic
potential
on a grid of points was inadvertently deleted. This means that antechamber
and resp jobs won't work as they should. Fernando Clemente of Gaussian has
kindly provided a script to work around the problem.
Download the fixreadinesp.sh file, and follow the instructions there.”
So I tried the workaround Fernando provides.
However charges finally obtained found in .mol2 were weird;
the absolute values of all charges were less than 0.0003,
even though my molecule have a negatively charged carboxylate.
The route section of Gaussian input and antechamber command are as follows:
#HF/6-31G* SCF=tight Test Pop=ESP iop(6/33=2) iop(6/42=6) opt
(I tried “Pop=MK” also, but the charges were weird.)
antechamber -fi gout -i fixed.log -fo mol2 -o new_residue.mol2 -c resp
I have no idea solving the problem. Could you please advise me?
Best regards,
Shuntaro Chiba
Tokyo Institute of Technology
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Received on Sun May 15 2011 - 22:30:02 PDT
