[gmx-users] Question about center of mass definition in RDF tool (gromacs 5.11)
sergio.alberto.garay at gmail.com
Tue Jun 11 12:35:54 CEST 2019
My name is Sergio Garay, and I've simulated a micelle formed by 30
molecules (Anphiphile Peptide) in water. Each of my molecules are made up
of 5 residues and I want to calculate the RDF of each residue around the
micelle center of
mass. I've use rdf tool from gromacs_5.11 to do the calculation, but I'm
not sure if I've done the correct selection of the reference:
*-selrpos whole_mol_com* --> (and I selected a group with all molecules as
it will select the com of all molecules as reference?
What about if I want to use the com of a group of particular atoms as
What it would be the correct option? Is this: "part_res_com"?
Thank you for your time
*Sergio GarayDr. en Ciencias BiológicasFacultad de Bioquimica y Cs.
BiológicasUniversidad Nacional del LitoralSanta Fe - ArgentinaC.C. 242 -
Ciudad Universitaria - C.P. S3000ZAAArgentinaPh. +54 (342) 4575-213Fax. +54
(342) 4575-221 *
More information about the gromacs.org_gmx-users