[gmx-users] Radial distribution function by COM

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 8 20:14:09 CET 2012

Fabian Casteblanco wrote:
> Hello everyone,
> Is there any way to do a g(r) plot between the COM of a single solute 
> particle, and the COMs of each solvent molecule around it?  It seems to 
> only let your choice be the COM for the first pick.  Is there any way to 
> do it for both choices?

I think you can do it with:

g_rdf -com -rdf mol_com



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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