[gmx-users] problem with genconf

David spoel at xray.bmc.uu.se
Wed Jun 9 23:41:21 CEST 2004


On Wed, 2004-06-09 at 20:45, Albert Sun wrote:
> Dear Users.
>  
> The problem is solved beause I used the same file name in  genconf.
>  
> I have another inquery on genconf. It is said that genconf multiplies
> a given coordinate file by simply stacking them on top of each other,
> like child playing wood blocks. It is OK for positions of atoms. 
> However, I found the velocity for all blocks are exactly the same, is
> it correct ?
just equilibrate for a while with freshly generated velocities. if you
have a lot of order in your original system you  may need to equilibrate
long.
>  
> Thanks in advance.
>  
> Regards,
>  
> Albert. 
>  
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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