On Sat, Mar 03, 2018, Henrik Hariman wrote:
>
> The parmchk2 gives some penalty score for some of the bonds and angles in
> my case.frcmod file of the mol2 file of my system, which causes that the
> tleap would not find those parameters: such as below:
I think your are misreading something. The existence of a penalty score just
means that parmchk2 had to extrapolate to get the estimated value.
> Could not find angle parameter: n3 - cx - n3,
This message has nothing to do with the penalty score. It looks like you
failed to load (or load correctly) the frcmod file created by parmchk2.
You should double-check your tleap output and leap.log file to see that the
frcmod file is indeed being loaded into tleap.
....dac
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Received on Sat Mar 03 2018 - 14:30:03 PST
