[gmx-users] dihedral function type 9 in rtp file

Dallas Warren Dallas.Warren at monash.edu
Thu Aug 26 00:39:17 CEST 2010



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
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 Jianhui Tian
Sent: Thursday, 26 August 2010 2:26 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] dihedral function type 9 in rtp file



In the rtp file of Gromacs version 4.5-beta3, the dihedral function type
for proper dihedrals is 9. However, I can't find any documentation about
the function form of this function type. 
Also, you can add multiple dihedral potentials for one dihedral term
explicitly in the rtp file. 
The term is:

[ dihedrals ] ; optional

;atom1 atom2 atom3 atom4 phi0 cp mult

What is the function form here?




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