Dave,
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!
Xiongwu
> -----Original Message-----
> From: David A. Case [mailto:case.scripps.edu]
> Sent: Friday, November 04, 2005 5:41 PM
> To: Wu, Xiongwu (NIH/NHLBI) [E]
> Subject: self-guided Langevin test cases
>
>
> Hi Xiongwu:
>
> It was good to see you again in Salt Lake!
>
> Can you look at the sgld test cases (in test/gb_rna and
> test/gact_ips). There
> are small diffs with previous results. These may be
> innocuous, but I would
> like to know whether something is broken or not.
>
> ...thanks....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
