[gmx-users] About the 3.2 version and conjugate gradient~

Nuno R. L. Ferreira nunolf at ci.uc.pt
Fri Feb 20 16:31:01 CET 2004

----- Original Message ----- 
From: "F JH" <juhow1011 at hotmail.com>
To: <gmx-users at gromacs.org>
Sent: Friday, February 20, 2004 8:39 AM
Subject: [gmx-users] About the 3.2 version and conjugate gradient~

> Dear gmx uses:
> I used the 3.1.4 version(double precision) and tried to minimize the
protein with conjugate gradients.
> Because I always found the result showed that the conjugate gradients did
not converge in XXX steps ,someone told me the 3.2 version get a much better
minimizer that avoids this problem entirely.
> I've compiled and installed the 3.2 version under my home directory
because my system adminastrator asked me to do this fisrt.When I wanna use
the 3.2 version,I don't know extractly the program I used is the 3.2 or
3.1.4 version?
> How should I recognize the 3.2 amd 3.1.4 version?

Take Phuong advice.
Plus, if you are going to test the new version a few times, you could do a
link to each version.
Then, just choose the version you need.

in your $HOME/bin for e.g. (put it in your PATH)
ln -s PathToMdrunVersion314 mdrun314
ln -s PathToMdrunVersion32 mdrun32

instead of calling mdrun from your script, write mdrun314 or mdrun2. And
your are done.


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