On Tue, Nov 15, 2005, Wu, Xiongwu (NIH/NHLBI) [E] wrote:
>
> The small diffs you pointed out helped me fix a serious bug in the SGLD
> implementation (in sglds.f). I fixed the bug and made changes in some
> related files, as well as the testcases. Also, as you suggested, I
> added recommendations in SGLD input parameters and a sample input file
> into the sander documentation.
Thanks!....dave
p.s. in getting updated numbers for the charging of a sodium ion in water,
the IPS results may be better than I had thought in SLC. I'll keep you
updated as I get results....it's going slow right now because our
computers
are overbooked right now.
...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Wed Apr 05 2006 - 23:49:48 PDT
