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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========================================
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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