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

[Saikat Banerjee]

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

-- 
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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
Bangalore-560012
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