[gmx-users] com motion

[David van der Spoel]

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?

> Thanks
> Mustafa
> 
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-- 
Groeten, David.
________________________________________________________________________
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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