[gmx-users] g_clustsize question

antra saxena antrasaxena83 at gmail.com
Wed Jul 19 19:18:25 CEST 2017


I have a question regarding g_clustsize.

I have a multi-peptide system and I want to determine the size of the

As far as I understand, g_clustsize will cluster molecules (with -mol
option) within each frame of a trajectory within the cutoff distance

With -nc option, I will get the number of clusters formed at a particular
time of the simulation but is there a way to know how many molecules are
part each cluster?

 gmx_mpi clustsize -f peptides_only.trr -tu ps -n pep.ndx -cut 0.35 -o -mol
-s pep.tpr -pbc



More information about the gromacs.org_gmx-users mailing list