On Fri, Oct 06, 2006, Thomas Cheatham wrote:
>
> I've been playing with trying to convert CHARMM force field files... I
Be sure to see the stuff in amber10/src/chamber. Mike has been working on
this even this week, and I've asked him to call you to bring you up to speed.
> - should I instead finish the Crowley converters?
Helping Mike out might be the best way to go at this point. The initial goal
is a psf/rtf/prm => prmtop converter. That, of course, means you have to
have CHARMM (or xplor, CNS, or namd or something than can make psf files).
But the idea of teaching LEaP how to read charmm library files seems quite
hard, and I never figured out how one should handle patches, non-bonded
substitutes, and so on. In my view, if we ever do go that route, it should
be with gleap, not with the current LEaP.
It's great that you might help with this: getting these force fields into
Amber should be a high-priority item.
However, the reverse is also high-priority: we should make sure that CHARMM
people who might be using the Amber force fields have access to the latest
versions, especially ff99sb, ff03, and ff03ua. Since you (tec) were involved
in creating the older CHARMM-capable libraries, you might want to look at
what would be involved in getting those updated (if that has not already
happened....)
...regards...dac
Received on Sun Oct 08 2006 - 06:07:33 PDT
