Hi everyone:
I'd like to start the planning process for AmberTools 1.5. Note that we have
no reason to wait for a two-year cycle, and my thinking is that we should
try to decide soon what will go in the next release, do final tweaking at the
March developers' meeting, and plan to push the release out by April, 2011.
Comments on the proposed timing are welcome.
I know there are significant changes in mmpbsa_py, pbsa, rism and ptraj.
If you have other things that you think should be added to this list
(metal-based ff's, new qm or qm/mm functionality, others???) please post
to the list, and make plans to get code and test cases into git (if they
are not already there.)
This release would also be a great time to update and rationalize our force
field files. To this end: note that ff10 in git (see
$AMBERHOME/dat/leap/cmd/leaprc.ff10) now has new RNA force field parameters,
and will likely be updated with new torsion parameters for proteins from the
Simmerling group.) ff10 also uses atom and residue names from PDB format
version 3, which is a definite plus. It's not clear what this will be called
in its final released version, but I encourage people to comment on what is
there, and to test it. [For example, for proteins it should right now give
the same results as ff99SB; for DNA, same results as ff99bsc0. Getting this
assertion tested would be very helpful.]
...thanks....dac
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Received on Wed Nov 10 2010 - 08:00:03 PST
