RDF = probability function Methylene density (number in the box (Nt) divided by the box volume), multiplied by probability (RDF) and shell volume (r+dr) calculates number of methylenes (Nm) within a given shell.
Fraction = Nm/Nt Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@monash.edu +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of dina dusti Sent: Monday, 7 May 2012 2:05 PM To: gmx-users@gromacs.org Subject: [gmx-users] the radius of dry core Dear Dr. Warren, Thank you very much from your help, but I want to calculate the fraction of methylenes in this distance to COM. How do I obtain this fraction in this distance by RDF, Please? Thank you again. Best Regards Dina
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