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

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Wed, 16 Oct 2013 16:58:37 +0200

Dear Kumbhar Bajarang Vasant,

It tooks 5 sec using R.E.D. Python...

See http://q4md-forcefieldtools.org/Help/SO4/

the input file:
http://q4md-forcefieldtools.org/Help/SO4/Mol_red1.pdb

the generated FF lib:
http://q4md-forcefieldtools.org/Help/SO4/Data-R.E.D.Server/Mol_m1/Mol-sm_m1-c1.mol2
    in the mol3 file format
http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php

pay attention a new version for the resp program is now used (many changes):
http://q4md-forcefieldtools.org/Help/SO4/Data-R.E.D.Server/Mol_m1/input1-sm_m1.in
http://q4md-forcefieldtools.org/Help/SO4/Data-R.E.D.Server/Mol_m1/input2-sm_m1.in

the frcmod files & leaprc file and more:
http://q4md-forcefieldtools.org/Help/SO4/Data-R.E.D.Server/Data-Default-Proj/

regards, Francois


> 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.




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Received on Wed Oct 16 2013 - 08:00:04 PDT