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MobleyLab / FreeSolv

Experimental and calculated small molecule hydration free energies
http://www.escholarship.org/uc/item/6sd403pz
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gromacs-mdp:with verlet lists rcoulomb!= rvdw is not supported #49

Open yuchen22 opened 3 years ago

yuchen22 commented 3 years ago

image rvdw = 1.2, right?

davidlmobley commented 3 years ago

These do not necessarily need (or at least have not always needed) to be the same, as they cover different parts of the potential.

davidlmobley commented 3 years ago

(As you note with verlet lists these DO need to be the same, so I would suggest modifying accordingly, e.g. rvdw-switch=1.1 and rvdw = 1.2)

yuchen22 commented 3 years ago

Thank you very much