[gmx-users] molecular composition of the system

James Starlight jmsstarlight at gmail.com
Sat Jul 28 10:23:05 CEST 2012

Dear Gromacs users!

Sometimes I need to calculate exact numbers of different molecules of
my system based on the initial gro file to add this information at the
end of the topol.top file. Its not trivial task for the big
heterogeneous systems ( e.g protein embeded into the membrane solvated
in water and ions ). How I could make such calculations of total
numbers of lipids, solvent and ions from initial gro file in the most
trivial way ( mb with some external software) ?


More information about the gromacs.org_gmx-users mailing list