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Re: [lammps-users] Restraining a water molecule on interface during simulation
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Re: [lammps-users] Restraining a water molecule on interface during simulation


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Fri, 25 Aug 2017 20:54:09 +0200

There are several options for this in LAMMPS.  One could be using the Colvars module, and specifically the harmonicWalls flat-bottom restraint applied on a distanceZ-type variable.

http://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html

Giacomo

On Fri, Aug 25, 2017 at 6:35 PM, Deepak Ojha <alwaysinthemind@...24...> wrote:
Hello
I have preformed an air water interface simulation using lammps. However to analyze the dynamics of
interface I need to restrain atleast one molecule near interface (in a region of 3 angstrom along z axis) during entire simulation.
My system consist of only water. So how should I specify a fixed molecule and fix its dynamics in a two dimensional slab
near interface region.

I would highly appreciate any suggestion.

Best Regards
DeepaK Ojha
School Of Chemistry
University of Hyderabad
"Selfishness is not living as one wishes to live, it is asking others to live as one wishes to live"

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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD