Hello to all:
As I said in a previous e-mail, I would like to have the "feature freeze"
for
Amber 9 in about two weeks. But please don't rush in to commit brand new
or
untested code. We can issue patches or updates later if needed.
Here is a list of some major things I hope we can get accomplished. I
would
appreciate it if the people listed below could contact me (either on this
list
or privately) to let me know where things stand:
1. update to pbsa, (not sure what changes are coming) -- Ray
2. cleanup of multisander, removing -DREM flags, examples -- Carlos
3. incorporation of LES functionality into egb() -- Carlos
4. finishing serial capability for AMOEBA, + example -- Tom D.
5. new divcon code (standalone + library) -- Bing, Seth, Kennie
6. SCC-DFTB with correct gradients, etc. -- Gustavo, Adrian
7. support for binary trajectory (netcdf) files -- John, Tom C.
8. folding into ptraj of clustering codes -- Tom C.
9. any new force-field files(?) Rob, Yong, Ray
10. move EVB into force, have it work with PIMD -- Kim, Wei
11. centroid dynamics(?) -- Francesco
12. PSF to prmtop converter(?) -- Tom C.
We certainly don't have to have everything listed above. And thanks to
all
who have been working at these tasks, plus those working on any I haven't
mentioned....We've been making real progress in several areas:
antechamber improvements (Junmei); parallel PIMD (Wei); big speed
improvements
for periodic QM/MM (Mike, Ross); under-the-hood stuff for psander (Mike);
code cleanup (Mike, DAC); updates to the manual (several people).
...regards to all....dac
Received on Wed Apr 05 2006 - 23:49:47 PDT
