[gmx-users] Metadynamics with Esential Dynamics Sampling

James Starlight jmsstarlight at gmail.com
Fri Dec 21 21:09:36 CET 2012

Dear Gromacs Users!

Recently I've found algorithm for calculation of the free-energy along
essential subspaces proposed by Spiwok. I wounder to know more about
technical details of that algorithm.

Earlier I've used Essential Dynamics sampling for simulation of
membrane receptors. In that case I've created run edi files as well as
run my simulations with Gromacs 4.5.5 on 100 nodes cluster. Has your
algorithm compatibility with that Gromacs version ? Must I patch
gromacs run files on both work-station ( where system preparation as
well as generation of edi files are performed) as well as on cluster
(where calculation via md_run) are performed ?

Also I've found another possibility of using metadynamics in GROMACS (
e.g PLUMED). Have anybody try to use it? Did it compatible with the

Thanks for help,


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