Thank you Sir for your immediate reply.
Regards,
Vidya
On 5 July 2017 at 13:29, Lorenzo Gontrani <lorenzo.gontrani.gmail.com>
wrote:
> QM I intended..
>
> Il 05/Lug/2017 07:28, "Lorenzo Gontrani" <lorenzo.gontrani.gmail.com> ha
> scritto:
>
> > you had better use a full AM method..alternatively,you can use already
> > optimized values,like those you can find in Lopes-Padua force
> > fields..Lorenzo
> >
> > Il 05/Lug/2017 07:22, "Vidya Sundaram" <vidya.sundaram.monash.edu> ha
> > scritto:
> >
> > Hi,
> >
> > I intend to simulate a protein of interest in the ionic
> > liquid,1-Butyl-3-methylimidazolium chloride.
> >
> > The optimised structure of cationic part, 1-Butyl-3-methylimidazolium
> > (Bmim) was generated by GAMESS-US. I also ran a Hessian with the
> optimised
> > structure and the vibrational frequencies were all positive. I tried
> > generating the RESP charges through RED but my bad, the server has been
> in
> > maintenance for a month now and could not obtain the electrostatic
> > potentials.
> >
> > Since antechamber did not accept the GAMESS output, I converted the .log
> > file of GAMESS output into .pdb file using the software of openbabel and
> > used antechamber to generate the mol2 file using AM1-BCC and tleap has
> > generated the parameter-topology file (prmtop) and a coordinates file
> > (inpcrd) for the cation. At this stage, I am skeptical if the method I
> have
> > followed is correct or do I have to wait for the generation of ESP and
> > RESP?
> >
> > Thanks in advance,
> > Vidya
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> >
> >
> >
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Received on Wed Jul 05 2017 - 01:30:02 PDT
