[gmx-users] position restraints

[David van der Spoel]

Michal Kolinski wrote:
> Hi all
> 
> 1)I have a short question.  Is there a way to slowly release position 
> restraints during MD.
> 
> (for example:  force from 1000 to 10,  during 100ps simulation).
> 
not automated.

> 2) How can I freeze some atoms during EM (atoms move slightly when I
> 
> use very large force for position restraints) ?
Very large force may yield high frequencies in MD, but EM should be 
fine. Try using freeze groups.


> 
> Than you for help.
> 
> Michal
> 
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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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