Re: amber-developers: cvs amber9

From: David A. Case <case.scripps.edu>
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.

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

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
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Received on Wed Apr 05 2006 - 23:49:58 PDT
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