[gmx-users] The components on potential energy

Justin A. Lemkul jalemkul at vt.edu
Tue May 25 13:31:27 CEST 2010

abdullah ahmed wrote:
> Hello,
> I would like to ask for some information about the potential energy term 
> in the log file after minimization. I have used the OPLS-AA forcefield 
> to conduct minimization. I understand that it is the addition of a group 
> of energy terms (bond energy, angle, LJ ect..) however, I do not know 
> the individual components that make up potential energy term.

Read the primary literature for the OPLS-AA force field.  The functional form 
will be described there.  Generally, you should do this before running your 
simulation to understand the mechanics of the force field, its assumptions, pros 
and cons, etc.


> Thank you in advance,
> Abdullah
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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