Hi Dave,
> > parmxx.dat
> >
> > CM-N2-CA-NC 1.1 180. 2. 1.2 2.0
> dac
> > guess, 9/94
>
> Ross...do you have a way to distinguish scnb/scee values from comments
> that
> may be present in those columns?
No. I was hoping Wei would donate some of his genius to deal with this. The
other option if it can't be worked out is to use the current method gleap
uses in frcmod. I.e. a separate section and just add this to the parmxx.dat
files (glycam and weiner) as well.
All the best
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
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Received on Wed Feb 10 2010 - 09:30:02 PST
