Re: 答复: [gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2

[Mark Abraham]

----- Original Message -----
From: Wu Rongqin <phywr at nus.edu.sg>
Date: Friday, March 19, 2010 16:10
Subject: 答复: [gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2
To: jalemkul at vt.edu, Discussion list for GROMACS users <gmx-users at gromacs.org>, Discussion list for GROMACS users <gmx-users at gromacs.org>







<font style="font-style: normal; font-weight: normal; background-color: rgb(245, 248, 240); font-size: 14px;">> </font>´ð¸´: [gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2
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> Dear Dr. Justin,

> 
> 
I also followed your tutorial "Lysozyme in Water" on website.
> 
However, on the energy miminization step, I cannot reproduce your results.
> 
The minimization stopped at 61 steps. However, Sometimes it might stop at 760 steps.
> 
I do not why gromacs cannot reproduce. A problem from compile?

EM should be quite reproducible. You're probably not reproducing the same calculation.

Mark