[gmx-users] grompp for minimization: note & warning

shahab shariati shahab.shariati at gmail.com
Mon Sep 16 13:37:27 CEST 2013

Dear Justin

About following warning in grompp using

WARNING 1 [file em.mdp]:
The sum of the two largest charge group radii (6.940482) is larger than
rlist (1.200000)

You said "You probably have molecules split across PBC in the input
coordinate file. here's nothing wrong in that case"

I mention that I used input coordinate file from folloowing web site"

http://cmb.bio.uni-goettingen.de/cholmembranes.html. Structures in this
website were equilibrated 195 ns.

Nonetheless, has my input coordinate file problem?

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