Hi Wei,
> I like Lachele's suggestion, i.e.
>
> S - N - CG - H1 1 0.02 0.0 3 SCEE=1.2 SCNB=2.0
> xxxxx xxxxxxxxxxx
>
> There cannot be blank before or after the '=' sign. The term
> "SCEE=xxx" can be in any location, i.e.
>
> S - N - CG - H1 1 0.02 0.0 3 xxxx SCEE=1.2
> SCNB=2.0 xxxxxxxxxxx
>
> is also valid.
I like this idea as well. Can we update things so that both parmxx.dat files
and frcmod files support this? Then we can start going through updating the
glycam parmxx.dat files.
> I can update the 14scale test case to the above format, so we have
> a standard test.
>
> It's a relatively easy change for sleap, but at this point I am not
> sure how hard it would be to change
> tleap/xleap.
It would be useful to take a look and see how hard would it be to backport
this into xleap. Alternatively we just need to state that for glycam etc one
has to use gleap/sleap now.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
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Received on Thu Feb 11 2010 - 20:30:03 PST
