[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.
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