On Tue, Oct 30, 2018, Rajbinder Kaur Virk wrote:
>
> Could not find angle parameter: O2 - C - N
>
> thereafter i tried to provide the required parameters in the .dat file
> itself (frcmod.ff14SB), still the parameter are not being recognized and
> the error persists.
Can you show the exact changes to the frcmod.ff14SB file you made, plus all
the commands you gave to tleap?
As an aside, you should generally not edit frcmod.ff14SB itself, but rather
make a new frcmod file--that way you won't mess up other runs that expect to
have the un-modified frcmod.ff14SB file.
Second aside: there are indeed no O2-C-N angles in ordinary proteins. Are you
sure you have correct atom types?
....dac
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Received on Tue Oct 30 2018 - 19:00:02 PDT
