[gmx-users] small molecule aggregation analysis

Surahit Chewle suru.vc at gmail.com
Tue May 24 18:20:12 CEST 2016

Hello Everyone,

I have simulated a system of 10 synthetic drug molecules (each 20 atoms) in
small organic solvent, methanol on Gromacs 4.6.5

as far as I have read, there are many tools available for protein
aggregation, but if you can suggest a tool of choice for small molecule
aggregation, for ex, radial distribution function that will be helpful.

Fairly new to Gromacs and this is my first post, so kindly be gentle if I
have made a mistake posting this message.

many thanks,

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