[gmx-developers] The development of a new implementation of RahmanParrinello.
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)
Switzerland Phone : +41 21 693 0324
lcbcpc21.epfl.ch/~mitch +41 1 633 4194
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