[gmx-users] calculate potentials of structure

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 16 19:00:32 CET 2011

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 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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