[gmx-users] about TMD
spoel at xray.bmc.uu.se
Wed Nov 27 06:57:45 CET 2002
On Wed, 2002-11-27 at 03:50, 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. I wonder if similar method had been
> incorporated into Gromacs? Thanks.
check out the papers by Bert de Groot. He did that based in principal
component analysis (and I think he was actually first to do it, but I
could be wrong). Klaus Schulten also did quite a bit. It is implemented
in gromacs althoug you do need some additional software.
> Xiaomin Luo
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Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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