Error in MDS of complex
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4.3 years ago
Arindam Ghosh ▴ 370

I am trying to run a simulation of Protein-Ligand complex which was docked using Glide-XP. I am following the Beevan's Lab protocol for the same (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex/index.html). Gromacs version 2016.1

I am facing error during energy minimization step as:

Energy minimization has stopped, but the forces have not converged to the requested precision Fmax < 1000 (which may not be possible for your system). It stopped because the algorithm tried to make a new step whose size was too small, or there was no change in the energy since last step. Either way, we regard the minimization as converged to within the available machine precision, given your starting configuration and EM parameters.

What actually is this error and how to overcome it it?

Is it because my GROMAC was compiled with single precision?

Gromacs complex energy minimization • 1.2k views
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