gmx clustsize [-f [<.xtc/.trr/...>]] [-s [<.tpr>]] [-n [<.ndx>]] [-o [<.xpm>]] [-ow [<.xpm>]] [-nc [<.xvg>]] [-mc [<.xvg>]] [-ac [<.xvg>]] [-hc [<.xvg>]] [-temp [<.xvg>]] [-mcn [<.ndx>]] [-b <time>] [-e <time>] [-dt <time>] [-tu <enum>] [-[no]w] [-xvg <enum>] [-cut <real>] [-[no]mol] [-[no]pbc] [-nskip <int>] [-nlevels <int>] [-ndf <int>] [-rgblo <vector>] [-rgbhi <vector>]
gmx clustsize computes the size distributions of molecular/atomic clusters in the gas phase. The output is given in the form of an .xpm file. The total number of clusters is written to an .xvg file.
When the -mol option is given clusters will be made out of molecules rather than atoms, which allows clustering of large molecules. In this case an index file would still contain atom numbers or your calculation will die with a SEGV.
When velocities are present in your trajectory, the temperature of the largest cluster will be printed in a separate .xvg file assuming that the particles are free to move. If you are using constraints, please correct the temperature. For instance water simulated with SHAKE or SETTLE will yield a temperature that is 1.5 times too low. You can compensate for this with the -ndf option. Remember to take the removal of center of mass motion into account.
The -mc option will produce an index file containing the atom numbers of the largest cluster.
Options to specify input files:
Options to specify output files:
Other options: