[gmx-developers] implicit solvent free energy

David Mobley dmobley at gmail.com
Fri Aug 30 01:47:38 CEST 2013

Dear Devs,

I wanted to get a sense how many people are interested in getting the
implicit solvent and free energy codes playing nice together, and how
likely it is to happen.

We're very interested in this, as we do a lot of work related to free
energy methodology. This means in general we are more interested in whether
something works (and how well it works) given the force field parameters
than we are in having the solvent model right. In general, implicit solvent
will run a lot faster, so we could do a lot of our work much more quickly
if the free energy code would work well with implicit solvent (such as
generalized Born, etc.). We've also seen enough work on implicit solvent
free energy calculations elsewhere (and done some ourself in AMBER) to be
optimistic about the accuracies we could achieve for a number of the
problems we're interested in.

In any case:
- Are other people similarly interested in this?
- Are there any efforts underway to get the GB code to work properly with
free energy?
- What are the problems/obstacles?


David Mobley
dmobley at gmail.com
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