[gmx-users] dummies and positional restraints

Berk Hess gmx3 at hotmail.com
Thu Aug 26 17:31:54 CEST 2004


>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/




More information about the gromacs.org_gmx-users mailing list