[gmx-users] Funnel Metadynamics using PLUMED/Gromacs

Davide Mercadante dmer018 at aucklanduni.ac.nz
Wed Apr 24 13:16:23 CEST 2013

Dear gmx/plumed developers,

I know that this is probably a question for the PLUMED mailing list more
than the GMX mailing list but considering that the question involves GROMACS
as well I thought to post it here first.

I have read with great attention the paper by Limongelli et al. published on
the previous issue of PNAS (PNAS (2013) 110; no 16 pp. 6358-6363 -
http://www.pnas.org/content/early/2013/04/03/1303186110.abstract) regarding
the possibility to perform Funnel metadynamics (FM) to study molecular
interactions and more precisely drug binding. I was wondering if plumed, in
its latest or previous versions, supports funnel dynamics and (if yes) I can
do FM patching it with GROMACS.

Thank you and sorry if this is somehow a redundant question.



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