Dear Gromacs-users,
I have a question that may not be directly Gromacs-related. I want to
calculate the potential of mean force (PMF) for a solute that is pulled
away from a crystal surface. The issue is that the fluid phase is
inhomogeneous, as it consists of water and cluster-forming ions. From my
understanding, this would make the PMF calculation not only dependent on
the pull-coordinate (z-axis of the simulation box), but the PMF would be
also influenced by the position of the clusters which might change their
position randomly in different umbrella windows. One could restrain the
positions of the ions to freeze the local composition. However, this
would be an enormous interference into the system and I'm not really
comfortable in doing so.
Any suggestions would be highly appreciated.
Bests,
Andreas
--
M. Sc. Andreas Mecklenfeld
Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany
Tel: +49 (0)531 391-2634
+49 (0)531 391-65685
Fax: +49 (0)531 391-7814
https://www.tu-braunschweig.de/ift
https://www.tu-braunschweig.de/ift/agmolth
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