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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 04 2017 - 22:30:02 PDT
