[gmx-users] How to select the molecules within a defined radius

Saikat Banerjee banskt.saikat at gmail.com
Mon Feb 15 19:04:53 CET 2010

Hi all,

I am doing some simulations in binary solvent water and DMSO using ffG43a6
forcefield. I need to calculate the composition fluctuation of the solvent.
I have done that with hand-written codes using the trajectory files
generated by GROMACS. I selected a sphere at a fixed center and noted the
number of water and DMSO molecules within that cut-off. I would like to know
if there are any methods to do the same within GROMACS.

Thanking you,


Saikat Banerjee
Integrated Ph.D student
Prof B. Bagchi's group
Room no. 210
Solid State and Structural Chemistry Unit (SSCU)
Indian Institute of Science
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