[gmx-users] Questions about free energy calculation tutorial
gozdeeergin at gmail.com
Fri Nov 4 13:44:55 CET 2016
Thank Justin, ok I understand now.
Then I need to run the simulation with +1 charge, since I made 0 of all the charges in SDS, Na+ charge will stay there.
Do you think it is ok run with +1 charge?
> On 04 Nov 2016, at 13:36, Justin Lemkul <jalemkul at vt.edu> wrote:
> No, you should not. The topology you posted before had Na+ as part of the SDS [moleculetype] and you were decoupling the whole thing. This is what I am saying you should not be doing if you're trying to get just the hydration free energy of SDS.
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