Hi,
I don't recall the frcmod format at the moment but wouldn't the
the -2 in following lines
CT-NT-P -O2 1 3.00000000e+00 180.0 -2.
CT-NT-P -OS 6 1.80000000e+01 180.0 2.
mean that another torsion for CT-NT-P -O2 would need to be read so that
CT-NT-P -OS is effectively ignored and the second line is interpreted
as being another term for the first on? The desc output seems to
suggest that at least.
Cheers,
Hannes.
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Received on Thu Aug 18 2016 - 02:30:04 PDT
