[AMBER] RESP charge calculation problem for SO4 -2 group

From: Bajarang Kumbhar <kumbharbajarang.gmail.com>
Date: Wed, 16 Oct 2013 17:30:00 +0530

Dear sir
I am try to get RESP charge using antechamber for SO4 -2 group using
geometry optimiztion followed by ESP calcualtion, but it fail to generate
the prepin and frcmod file.

here is the input file for of G09 input file

%chk=SO4.chk
#P HF/6-31g* Opt

 SO4.pdb

-2 1
 S -0.00011283 0.00009246 -0.00011064
 O 0.19932041 1.39283260 0.48010898
 O -1.31262771 -0.10314457 -0.69076867
 O 1.08864613 -0.35807868 -0.94726862
 O 0.02488683 -0.93179428 1.15814958

--Link1--
%chk=SO4-1.chk
#P Opt HF/6-31G* SCF=Tight Geom=ALLCheck Guess=Read Pop=MK IOp(6/33=2,
6/41=10, 6/42=17)

is it correct input file for not for to generate the correct prepin anf
frcmod file in antechamber.

thanks in advance 


-- 
Dr. Kumbhar Bajarang Vasant
                             M.Sc. Ph.D.
Bioinformatics Group,
Department of Biochemistry,
Shivaji University Kolhapur- 416004
(M.S.), India.
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Received on Wed Oct 16 2013 - 05:30:03 PDT
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