[gmx-users] dg/dl unit

Michael Shirts mrshirts at gmail.com
Fri Nov 4 02:22:40 CET 2005

Hi, Justin-

> I'd like to see slow growth left in. As you mentioned its still useful for
> Jarzynzski type things. Also, I use it for a number of other nefarious
> purposes such as inserting small molecules into bilayers at various
> locations in an automated fashion. I'm not calculating the free energy, but
> its nice to be able to start with a ghost particle and turn it into a real
> one. Its much more reliable than trying to insert the molecule than energy
> minimize, especially when setting up hundreds of simulations.

No, I'm definitely not advocating taking it out! Just reminding that
in most cases, it's not very
good at actually calculating the free energies.  It can be extremely
useful for inserting


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