[gmx-users] dummies and positional restraints

Frauke Meyer fmeyer at iris3.simm.ac.cn
Mon Aug 30 06:38:47 CEST 2004

Sorry, you are so right, dummies and positional restraints work - I have
found my problem,

thanks again

On Thu, 2004-08-26 at 23:31, Berk Hess wrote:
> >Right, with free_energy = yes and dummies in the topology I get this 
> >warning. But still, in the usual MD, why do the posres not work for
> >dummies?
> So you are sure you have included the restraints in the dummy topology.
> What is the position restraint energy then?
> If I saw it correclty you only restrain atoms 2,10 and 18.
> Could it be that the dummy molecule is so flexible that it
> could move a lot, even when the 3 restrained atoms do not move a lot?
> Berk.
> _________________________________________________________________
> Hotmail en Messenger on the move 
> http://www.msn.nl/communicatie/smsdiensten/hotmailsmsv2/
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list