Good catch. That's the sort of format misapprehension I had in mind.
Bill
On 8/18/16 2:19 AM, Hannes Loeffler wrote:
> 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 - 02:30:05 PDT
