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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Received on Tue Jul 04 2017 - 22:30:04 PDT
