[gmx-users] about TMD

[Christian Burisch]

Xiaomin Luo wrote:

> Dear gmx users,

Hi!

> 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.

> Thanks.
> 
> Xiaomin Luo

CU, Christian