[AMBER-Developers] force field help needed

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 9 Mar 2011 11:06:11 -0500

Hi everyone:

I am hoping to get some help with the "ff10" force field files:

1. Please read Section 2.1 of the manual,and suggest needed updates or

2. Please take a protein system, build with leaprc.ff99SB, then with
    leaprc.ff10. Compare the energies, report any problems.

3. Please take a DNA system, build with leaprc.bsc0, then with ff10: report
    any discrepancies with energies.

4. (TomC): please check RNA/DNA results with leaprc.ff10 with what you think
    we should be getting.

A brief note to the amber-developers site if this test *does* work would also
be appreciated. I know people are busy, but if you already have a system set
up with the current libraries, it should be pretty easy to rebuild with ff10
and run a short test. If a handful of people could just do one test each, we
could avoid a lot of trouble later on.

[Carlos, Tom: your groups are key here...is it possible to twist the arms of
some group members to run some tests?]


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Received on Wed Mar 09 2011 - 08:30:02 PST
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