On Wed, Jun 17, 2009, Wei Zhang wrote:
>
> It is very easy to make changes to sleap. I think we can do what Ross
> suggested for the 14 scale factor. We add a new section to the frcmod
> file, which lists all improper torsions which should be handled using
> the new rule. tleap will ignore this section and treat all improper
> torsions using the old rule (so that backward compatibility is kept),
> while sleap will read this section and handle them different.
This is one possibility. But the fact is that there are many people using
tleap, and I'm not sure all of them will be able to convert to sleap. So, a
solution that involves both tleap and sleap would be nice.
I'll keep thinking about this, but comments and suggestions are welcome.
...dac
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Mon Jul 06 2009 - 10:00:55 PDT
