[gmx-developers] Modifying the GROMACS Integration algorithm

Nava Whiteford nwhiteford at tchpc.tcd.ie
Sat May 26 18:17:31 CEST 2007


I'm am looking for an MD code to test a new integration algorithm with, I 
was wondering if anyone could point me in the direction of the main 
integration loop in GROMACS or perhaps give some insight in to how easy 
this might be to accomplish with GROMACS.

I have previously tried to modify NAMD but ran in to trouble when trying 
to perform two force calculations in a single timestep, does anyone know 
if this would be a difficult modification to make with GROMACS as well?

Any help appreciated,

Nava Whiteford


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