Re: [AMBER] Error with mm-pbsa amber10

From: Mengjuei Hsieh <mjhsieh.gmail.com>
Date: Fri, 8 Jan 2010 11:38:14 -0800

Hi,

It would be much better if you can specify which test case did your
mm_pbsa fail. Are you able tell us:
   1. what platform did you use for this test (operating system, compilers)
   2. how to reproduce the problem that you just wrote?

This would definitely help to figure out the problems.

Best,

-- 
Mengjuei
On Fri, Jan 8, 2010 at 7:24 AM, xueqin pang <pangxueqintea.yahoo.com.cn> wrote:
> I am using Amber10 now. I have down load the bugfix for ambertools version1.2(http://ambermd.org/bugfixesat.html) and bugfix for amber10(http://ambermd.org/bugfixes10.html). After patch them and recompiled amber10, it still can not get through for Examples in mm_pbsa.
> It stopped when Calc delta from raw data. And the out print is No data for 0 + 0 PB ELRAELE 0.
> There is little discuss on this and I find no answer for it.
> So, do you have any suggestions? Should I just use Amber9 for mm-pbsa?
> Thanks so much for your help
> Xueqin
> DICP CAS
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Received on Fri Jan 08 2010 - 12:00:02 PST