[gmx-users] The components on potential energy

[Justin A. Lemkul]

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.

-Justin

> Thank you in advance,
> Abdullah
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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