[gmx-users] pair distribution function

Archana Sonawani-Jagtap ask.archana at gmail.com
Sun Oct 6 16:36:49 CEST 2013

I have simulations for different peptides in POPC bilayer.

I want to calculate pair distribution function (pdf) between negatively
charged phosphate residue of POPC and positively charged residues of
peptide. Is there any tool available in gromacs for plotting these values?

Secondly, how to calculate the center of mass for a bilayer?

Any help is highly appreciated.

Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
Mumbai, India.

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