[gmx-users] Potential energy coming out to be zero but not negative

SHYANTANI MAITI shyantani.maiti at gmail.com
Fri Feb 23 19:32:42 CET 2018

Hello Sir,

When I go for energy minimization for a protein complex containing 3
proteins, I obtain potential energy being minimized upto zero from
positive. The potential energy is not becoming negative even after running
for many steps as viewed in potential.xvg obtained after energy

Energy                      Average   Err.Est.       RMSD  Tot-Drift
Potential                -6.06412e+06    1.2e+06 5.52222e+07 -7.26522e+06

Is the energy minimization considerable for further equilibration or do I
need to obtain only negative energy and after that only should I start my
equilibration? Does the value of potential energy  obtained after
minimization need to be  negative in all cases? Can I continue my
equilibration with this result?

Thanking you

Best regards,
*Shyantani Maiti*

More information about the gromacs.org_gmx-users mailing list