[gmx-users] gmx distance

Andrew Bostick andrew.bostick1 at gmail.com
Mon Jul 23 17:04:24 CEST 2018


I want to calculate distance between com of 2 groups (3 and 8)

gmx_mpi distance -f md.xtc -s md.tpr -n index.ndx -oav dist.xvg

After that:

Available static index groups:
 Group  0 "System" (27599 atoms)
 Group  1 "Other" (716 atoms)
 Group  2 "MMM" (704 atoms)
 Group  3 "LIG" (12 atoms)
 Group  4 "Water" (26883 atoms)
 Group  5 "SOL" (26883 atoms)
 Group  6 "non-Water" (716 atoms)
 Group  7 "MMM_LIG" (716 atoms)
 Group  8 "MMM_com" (44 atoms)
Specify any number of selections for option 'select'
(Position pairs to calculate distances for):
(one per line, <enter> for status/groups, 'help' for help, Ctrl-D to end)
> ^C

How to use option -select?

Please guide me to use -select.


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