[gmx-developers] implicit solvent free energy
ggroenh at gwdg.de
Fri Aug 30 09:49:12 CEST 2013
On Aug 30, 2013, at 10:42 AM, Berk Hess wrote:
> 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.
I thought more of comparing a GB run with periodicicty to a GB rerun without periodicity and get an estimate for the contribution of the periodicity plus background charge, without being able to disentangle these of course.
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