[gmx-users] Vector calculation of COM of a molecule

Erik Marklund erik.marklund at chem.ox.ac.uk
Fri Jul 3 17:02:32 CEST 2015


gmx traj seems like the tool for you.

Kind regards,

Erik Marklund, PhD
Postdoctoral Research Fellow
Fulford JRF, Somerville College

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road

> On 3 Jul 2015, at 15:55, Him Shweta <shwetahim at gmail.com> wrote:
> Hi all,
> I am a new user to gromacs and I want to calculate vector (Z-axis) position
> for centre of mass of a ligand in lipid simulation throughout the
> simulation of 50 ns. Is there any other way to calculate the position of
> the ligand (Z- position) through out the simulation.
> Any help will be highly appreciated.
> Thank you.
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