[gmx-users] calculate potentials of structure

[Justin A. Lemkul]

Liu, Liang wrote:
> Dear all,
> 
> I am wondering if there is a way to calculate the potential of a given 
> RNA structure? No minimization, no simulation, but calculate the potential.
> 

You can do a single-point energy evaluation with the md integrator and nsteps 
set to 0.

-Justin

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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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