[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


Hi,

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.

Mark

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
> --
> Gromacs Developers mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
> or send a mail to gmx-developers-request at gromacs.org.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20161111/b1e4fce5/attachment-0001.html>


More information about the gromacs.org_gmx-developers mailing list