Re: amber-developers: cvs amber9

From: David A. Case <>
Date: Tue, 19 Apr 2005 14:32:27 -0700

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.


> Your implementation to make vdwmeth=1 work with ips=2 is very helpful
> comparison between IPS and PME. For both periodic and non-periodic
> ips=1 would be recommended.

I haven't yet done a lot of timings, but I would think that ips=2 should
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
> wuxw or xiongwu.

I'll bug Mike to make this change.


David A. Case                     |  e-mail:
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            |
Received on Wed Apr 05 2006 - 23:49:58 PDT
Custom Search