I was willing to modify gaff.dat file because creating an Frcmod I could not use antechamber for ligand parametrisation anyway. In fact, differently from tutorial (
http://ambermd.org/tutorials/advanced/tutorial15/Tutorial2.xhtml <
http://ambermd.org/tutorials/advanced/tutorial15/Tutorial2.xhtml>) I need a ligand prepin file to set up my complex, and moreover I need antechamber for the charge RESP fitting of my ESP potentials calculated with Gaussian.
> On 20 Jan 2019, at 02:47, David Case <david.case.rutgers.edu> wrote:
>
> On Sat, Jan 19, 2019, Vincenzo Maria D'Amore wrote:
>
>> I have already done QM calculation on ligand with Gaussian, obtaining
>> bond length and angle values. I have some problem to determine the
>> harmony force constant…
>> Do you suggest to manually insert these parameters in GAFF.dat
>> file? Should I call my atom "b. B. Boron”?
>
> It would be better to create a frcmod file, which looks like file like
> gaff.dat, but makes it easier to identify and track what changes have
> been made.
>
> ....dac
>
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Received on Mon Jan 21 2019 - 02:30:02 PST
