[gmx-users] Re: 1-4 interactions free energy calculations

[Sonia Aguilera]

Thank you both, Michael and Justin, 

I have found more documentation and examples about expanded ensemble, so I
think I want to be more documented before try it. Also, I will also follow
Justin’s advice about checking the problem with my charge groups and dd
before I continue with the simulations. As soon as I start my tests, I will
let you know.

Thank you for the guidance, 

Sonia Aguilera
Graduate Assistant
Department of Checmical Engineering
Universidad de los Andes





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