http://lists.gromacs.org/pipermail/gmx-users/2010-August/053255.html
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 [email protected] --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of Jianhui Tian Sent: Thursday, 26 August 2010 2:26 AM To: [email protected] Subject: [gmx-users] dihedral function type 9 in rtp file Hi, 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? Thanks. Jianhui
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