[gmx-users] the radius of dry core

Dallas Warren Dallas.Warren at monash.edu
Mon May 7 06:11:57 CEST 2012

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.warren at 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-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of dina dusti
Sent: Monday, 7 May 2012 2:05 PM
To: gmx-users at 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
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