[gmx-developers] implicit solvent free energy

Berk Hess hess at kth.se
Fri Aug 30 09:42:32 CEST 2013

On 08/30/2013 08:52 AM, Gerrit Groenhof wrote:
> Hi David,
>> In any case:
>> - Are other people similarly interested in this?
> Not in implementing, but having the GB code working in combination 
> with free energy could be of interest when one wants to address the 
> effects of periodicity and background charge on the free energy. Just 
> not sure if tis would be worth the effort of maintaining the GB code, 
> but I might use it.
You will never get around the background charge issue.
GB indeed doesn't need periodicity, but I would think the approximations 
are far more severe than using something like reaction-field with water 
and a relatively large periodic image distance.

I think the situation is that none of the core Gromacs developers is 
interested (enough) in this, so they will not implement it. But anyone 
is of course welcome to do the implementation, we can provide advice.


> Best,
> Gerrit
>> - Are there any efforts underway to get the GB code to work properly 
>> with free energy?
>> - What are the problems/obstacles?
>> Thanks!
>> David
>> -- 
>> David Mobley
>> dmobley at gmail.com <mailto:dmobley at gmail.com>
>> 949-385-2436
>> -- 
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