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

F JH juhow1011 at hotmail.com
Fri Feb 20 09:40:02 CET 2004

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?

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