[gmx-users] Minimisation engine

Erik Lindahl lindahl at csb.stanford.edu
Thu Dec 18 22:45:01 CET 2003

>> I will give a try with the beta.
>> But I still don't know the difference between the two minimisation 
>> engine.
>> They are both about conjugate gradient after all? Why does one 
>> software
>> minimise, while one can make a run 'till domesday.....
>> I apologise in advance if it is a stupid question, but I am a real 
>> dork in
>> math and physic...

I would also recommend that you try "l-bfgs" for the integrator 
parameter - it's a pretty nice and efficient minimizer, but 
unfortunately it doesn't run in parallel yet.



More information about the gromacs.org_gmx-users mailing list