[gmx-users] Continuing a FEP alchemical

Hannes Loeffler Hannes.Loeffler at stfc.ac.uk
Wed Dec 28 17:12:59 CET 2016

On Wed, 28 Dec 2016 16:40:49 +0100
Alex <alexanderwien2k at gmail.com> wrote:

> Hello Gromacs user,
> I have a free energy simulation converged results harvested  by
> alchemcial analysis in 15 lambada windows, now, I would like to
> increase the number of lambada windows to 20. Would you please let me
> know how I can continue my old simulation with 15 windows to 20
> windows?

Just add the additional lambda points to your lambda vector and run
the simulations for those.  For TI analysis this is all you need to do.
For FEP style analysis you would need to make sure that you also have
the energy projections for the neighbouring lambda(s).  You should be
able to use the -rerun feature to compute those (but think about
nstxout != nstdhdl).

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