[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield (XUEMING TANG)
yujan2007 at gmail.com
Wed Nov 14 20:11:56 CET 2012
Got it! Thank you, Justin!
On Wed, Nov 14, 2012 at 1:37 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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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