On Fri, May 05, 2017, Andrea Spitaleri wrote:
>
> 1. I have been looking in frcmod.ff114SB and parm10.dat files (I am
> using leaprc.ff14SB) the aforementioned dihedral angles but I could not
> find them. I suppose it is this one:
>
> X -C -N -X 4 10.00 180.0 2. AA,NMA
Yes.
> 3. tleap is complaining about a dihedral angles missing on my ligand.
> Unexpectedly, just adding the dihedral angles in the frcmod file as
> following
>
> O-C-N-CX
>
> without values, tleap was able to generate the topology. Could you
> explain why it is enough to add the string without values to make tleap
> happy?
I think LEaP is interpreting the blanks as zeroes. (Double-check this via
parmed.)
....dac
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Received on Fri May 05 2017 - 05:30:02 PDT
