On Mon, Feb 23, 2015, Garisekurthi Satheesh wrote:
>
> I am Satheesh, new to AMBER. I have used tleap(amber11) for generating
> protein ligand complex *.prmtop and *.incrd for MD simulations. I have
> errors from ligand atom types from protein ligand complex.
> I don’t know how to solve the mentioned problem.
My best guess: the ligand file uses the GAFF force field, but it doesn't
look like you ever included a "source leaprc.gaff" command in your tleap
script.
[The reason I have to guess: you didn't include the files you used: the tleap
script loads a "LIG.lib" file, but that was not attached to your email.]
...dac
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Received on Mon Feb 23 2015 - 06:00:09 PST
