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

Mark Abraham mark.j.abraham at gmail.com
Fri Nov 11 18:15:35 CET 2016


You can already do FEP from one atom type to another. So particularly for
combination rule 1 (see manual 5.3.2) you just choose V and W how you want.
But perhaps the special case also mentioned there does what you want for
the other combination rules.


On Fri, Nov 11, 2016 at 5:45 PM Joel Jose Montalvo Acosta <
montalvo161 at gmail.com> wrote:

> 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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