[gmx-users] about TMD
burisch at bph.ruhr-uni-bochum.de
Wed Nov 27 11:25:24 CET 2002
Xiaomin Luo wrote:
> Dear gmx users,
> I want to simulate a comformation change of a protein from state A to B.
> From reference, I know the targeted molecular dynamics developed by
> Prof. J. Schlitter can do such task.
Indeed. XTMD could do even better. ;-)
A version of GROMOS capable of TMD/XTMD already exists here, and as
far as I know the method should be built-in in the next official
release (announced for 2003 or so).
> I wonder if similar method had been
> incorporated into Gromacs?
As far as I know not yet, but we - I am working in the Schlitter group
- are going to implement TMD (or rather XTMD) in GROMACS. The official
release date is "when it's done!" but I hope that it will be finished
in a few months. Then GROMACS will be on par with GROMOS concerning
forced conformational transitions.
> Xiaomin Luo
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