[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

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?


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