[gmx-users] pair-distance distribution function

Jon jon.ellis at utoronto.ca
Wed Feb 1 23:36:53 CET 2006


Is there a program in Gromacs, or a standalone program, to calculate the 
  pair-distance distribution function P(r), aka the vector length 
distribution, for a protein?

The algorithm is P(r)=Dn(r)/nDr, where Dn(r) is the number of atom pairs 
whose separation is between r-Dr/2 and r+Dr/2, and n is the total number 
of atoms in the system.

I would appreciate any help.


Jon Ellis
PhD Candidate, Thompson Group
Institute of Biomaterials and Biomedical Engineering/Dept of Chemistry
University of Toronto
LM147 - (416) 978-6568
jon.ellis at utoronto.ca

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