On Tue, Apr 19, 2005, Wu, Xiongwu (NIH/NHLBI) wrote:
>
> The new results are OK. The different from those of wxwsander is
because of
> the bugs in my previous implementation in Amber8.
OK...thanks.
>
> Your implementation to make vdwmeth=1 work with ips=2 is very helpful
for
> comparison between IPS and PME. For both periodic and non-periodic
systems,
> ips=1 would be recommended.
I haven't yet done a lot of timings, but I would think that ips=2 should
be
computationally more efficient that ips=1, and almost as accurate. Do you
have any experience about this?
>
> Mike, I don't know how much trouble it would cost to change my user name
to
> wuxw or xiongwu.
I'll bug Mike to make this change.
...thanks!...dave
--
==================================================================
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 - 23:49:58 PDT
