[gmx-users] com motion
David van der Spoel
spoel at xray.bmc.uu.se
Tue Apr 8 10:52:00 CEST 2003
On Tue, 2003-04-08 at 10:06, Mustafa Toprakçý wrote:
> Dear gromacs team,
> I have recently completed a simulation in which I sampled center of mass motion of the ligand for 400ps. The receptor stayed fixed but
> the ligand was free to move. I used,
> comm_mode = none
> nstcomm = 0
> When I checked the results, the com of the ligand has made not more than 0.1 nm. in all drections. I used high temperatures and there should be more than that.It seems there is still constraint on the com motion. How can I completely remove this?
please supply more detail. Is this a complex?
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Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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