[gmx-developers] The development of a new implementation of RahmanParrinello.

Michel Cuendet michel.cuendet at epfl.ch
Mon Oct 10 08:53:11 CEST 2005


I think any contribution is most welcome.

But I think the equations should be discussed and agreed on first, and 
we should make sure everything is consistent, before starting to 
implement... Which scheme have you implemented exactly, Ramon ?


>I am interested in helping to develop a reversible Rahman 
>> Parrinello implementation. I am modifying Gromacs by adding
>> iterations. This brings the desired stability in the conservation
>> of H, but at the cost of some performance. I do not think that this
>> is the code that Gromacs should have. Would be a contribution of 
>> Rahman Parrinello reversible and non iterative code be welcome?
>Absolutely, but it is good to coordinate the efforts. Right now Michael
>Shirts and Michel Cuendet have shown interest in improving the
>integrators, and Erik and I have applied for a CECAM workshop next year
>to work on improving simultaneously the performance and accuracy of
>GROMACS. Meanwhile maybe you can contact these two guys directly,
>although it would be good to keep discussions on the list.

Michel Cuendet, Ph.D. student
Laboratory of Computational Biochemistry and Chemistry
Swiss Federal Institute of Technology in Lausanne (EPFL)
CH-1015 Lausanne						
Switzerland                            Phone : +41 21 693 0324
lcbcpc21.epfl.ch/~mitch	                       +41  1 633 4194

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