[gmx-developers] Marto Carle routine for Gromacs

André Assunção S. T. Ribeiro aastr at yahoo.com.br
Tue Sep 28 15:04:54 CEST 2010

Well, the algorithm as it is can do simple moves (rigid body or bond stretching, 
bond angle/dihedral angle bending) on NVT and NPT. For the last couple of months 
I've been working on the implementation of concerted moves in order to simulate 
peptides. I've been implementing the concerted angle approach of Ulmschneider & 
Jorgensen (JCP 2003) and trying to make the algorithm satisfy detailed balance, 
with no luck yet. Some time ago someone contacted me interested in implementing 
GCMC, but I never heard from him again.


2010/9/27 André Assunção S. T. Ribeiro <aastr at yahoo.com.br>:
> Yes, I've been working on it. Feel free to contact me if you want to discuss
> the status of the implementation or want to cooperate.

I would be interested in the status here, and would be willing to help
the effort as I can. I've done some work with established monte carlo
integrators, enabling the use of modern all-atom forcefields such that
things like chirality inversion in proteins, cold fusion, etc., are
properly treated. Though, I have little experience with the Gromacs
source (especially v. 4).

All the best,
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