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 - 22:30:03 PDT
