[gmx-users] Minimisation engine
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
>> They are both about conjugate gradient after all? Why does one
>> 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.
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