[gmx-developers] ecomposition of Lennard-Jones contributions in free energy calculations with Gromacs

Joel Jose Montalvo Acosta montalvo161 at gmail.com
Fri Nov 11 17:45:07 CET 2016

Dear gromacs users and developers,

I would like to decouple independently the dispersion and repulsion
components of the Lennard-Jones term in a FEP/TI run such as it happens
with electrostatics and Lennard-Jones interactions. How can I do this
decouple independently?.

I know the great effort required to introduce this feature directly in the
source code (ie, writing, validating and optimizing the new code), however,
it will give a better control of the FEP/TI simulations if we can do this
decoupling from the mdp input file. Thus, I invite to the gmx developers to
include this feature in the future gromacs releases.

Thank you,

Joel Montalvo
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