[gmx-users] Gromacs 3.2 released

Erik Lindahl lindahl at csb.stanford.edu
Tue Jan 27 22:36:02 CET 2004

Hi everybody,

We finally got 3.2 out the door :-)

I'm sure there are things we forgot, but post them to this list with 
lots of details and we'll try to fix them too...

Some of the new features:

* Lots of more compilers and platforms recognized automatically 
(Itanium2, for example).
* Significantly better conjugate gradients energy minimization.
* A new l-bfgs energy minimization algorithm, probably even better than 
conjugate gradients.
* A big overhaul of the pull code with lots of new features.
* New features for simulated annealing (multiple groups, several points 
on the temperature curve, periodic annealing)
* Faster and much better Gaussian distribution random number generator 
for SD/LD

...and other stuff that I can't remember right now...

It will still be a couple of days before we have the manual for 3.2 
ready, but the webpages are *mostly* updated.

Have fun,


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