[gmx-users] gmx clustsize

[Pandya, Akash]

Hi all,

I am trying to find out how many clusters I have of my ligand during the course of my trajectory using gmx clustsize.

I type the following command and get an error message:


gmx clustsize -s glycine.tpr -f glycine.gro -nc nclust.xvg -hc histo-clust.xvg -mol




Program:     gmx clustsize, version 2016.2
Source file: src/gromacs/fileio/matio.cpp (line 690)

Fatal error:
Lo: 0.000000, Mid: 1.000000, Hi: 1.000000

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


Could anyone help me with this problem? I know for a fact that I don't just have one cluster of glycine (by inspection).

Thank you,

Akash