On Mon, Sep 17, 2012, Shomesankar Bhunia wrote:
> I have carried a GAMESS geometry optimization using GAMESS. I have used
> the gamess output (log file) to fit RESP charges using RED-vIII.5 tools
> and finally i generated a *.mol2 file that i used in the generation of
> .prmtop and .inpcrd files by the same way as shown in tutorial B4 at amber
> tutorials (http://ambermd.org/tutorials/basic/tutorial4b/).
> I used GAFF and used Leap in the generation of the .prmtop and .inpcrd
> files.Thanks in advance.
Can you post the mol2 file? We also need the exact sequence of LEaP commands
you used, and the frcmod file (if any) that was specific to your molecule.
Basically, we need to be able to reproduce the problem in order to try to fix
it.
...thx...dac
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Received on Mon Sep 17 2012 - 09:00:04 PDT
