[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield (XUEMING TANG)

Justin Lemkul jalemkul at vt.edu
Wed Nov 14 19:37:02 CET 2012

On 11/14/12 1:14 PM, XUEMING TANG wrote:
> Hi Stephane
> So if I could use CHARMM dihedral potential in charmm force field, I donot
> need to consider the RB potential? I used to use GROMOS forcefield that
> need to consider RB. I recently tried CHARMM and wondered if I should use
> RB potential in CHARMM or not.

The functional forms of dihedrals are different for each force field.  Some use 
periodic formulations, some use RB.  You don't need to modify anything about the 
force field unless you are introducing some novel species, but these should have 
been parameterized according to existing methodology using the correct 
functional forms for all bonded terms, anyway.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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