Hi
recently i worked out for the geoemtry opitimization using G09 using SO4-2
group
but it woun't produce the prepin and frcmod file using antechamber.
%chk=SO4.chk
#P HF/6-31g* Opt
SOO4.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)
using command
*antechamber -i SO4.log -fi gout -o SO4.prepi -fo prepin
-c resp*
Info: Bond types are assigned for valence state 1 with penalty of 1
Info: the number of the ESP exceeds the MAXESP(20000),extend the size and
reallocate the memory automatically
Info: the number of the ESP exceeds the MAXESP(30000),extend the size and
reallocate the memory automatically
*it runs but doesn't produced the correct prepin file using antechamber*
i want to optimize using G09 and calculate the RESP.
Regards
---
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 Mon Oct 21 2013 - 04:30:03 PDT
