Hi everyone:
Here are some "action items" from the recent developers' meeting. I'm hoping
that we can get as many of these done as possible for the upcoming release.
Please don't fall into the "I want my stuff to be the last stuff committed"
trap. We need people to commit as soon as possible, to give us the longest
possible time period to look things over.
1. ff10: remove wild cards in parm10.dat (DAC)
update backbone and sidechain torsions (Simmerling/Woods groups)
2. NEB: put updated code into tree; docs; tutorial(?) (Christina/Carlos)
3. pbsa: get sander to work with pbsa; make interface to sff(?)
(Irvine group)
4. mmpbsa.py: documentation, update decomposition(?), replacement for
nmode(?) (Jason, etc.)
5. 3d-rism: interface to sander; documentation (Tyler)
6. ips: put options 1-3 into pmemd (Mark, Ross)
7. constant pH: update code, documentation? It's not clear to me whether
all code changes have been committed or not (Yilin, Adrian)
8. sampling: update docs on umbrellas, Hamiltonian replica exchange, etc.
to better explain the options; give advice on when to use
various options, etc. (Volodymyr, Adrian, Carlos)
9. GB updates: new alpha,beta,gamma parms and radii (Simmerling group)
[may not be ready for April(?)]
10. GPU code: make pmemd installation part of general Amber install;
document what is going on with pmemd.cuda (Mark, Ross, etc.)
11. install/test: make compilation bulletproof; get all test cases to work
on all platforms (Scott, everyone)
12. documentation: improve, shorten, organize, integrate (DAC, everyone)
...thanks in advance....dac
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Received on Wed Jan 27 2010 - 10:00:03 PST
