[gmx-users] Re: angle restraints

[Maarten Wolf]

David, 
 
> > I do not understand this.
> > Turning the restraints off is only affecting the highed of dG/dl
> and
> > turning it off means that you slowly go to zero.
> 
> If you were computing a free energy of removing restraints,
> dG/dlambda
> should be negative, since it releases energy to turn off restraints.
> In other words, it always costs energy to turn on restraints, so
> turning off restraints always releases energy.
> 
> You're sure you haven't done something strange like turn on soft core
> potentials? Can you send along your mdp file?

I am not sure. I checked it, but maybe I missed something. I attached
my mdp file. 
Thank you for taking the time to help me out here.

Maarten

> 
> David
> 
> >
> > Maarten
> >
> >
> > Send instant messages to your online friends
> http://uk.messenger.yahoo.com
> >
> 

MvG Maarten

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