[gmx-users] Error in Energy Minimization
Mark.Abraham at anu.edu.au
Wed Jan 17 01:04:23 CET 2007
> Continue to the energy minimization problem. I use l-bfgs to run the
> energy minimization for the structure summarized in the previous message
> below. The em output topology confout.gro doesn't contain velocity data.
> Then, I try to convert confout.gro into .pdb format by:
As Tsjerk said, EM output doesn't have velocities because you aren't
doing a simulation. If you want a pdb file as output from mdrun, then
using the -c file.pdb flag to mdrun is the way to go, rather than
converting after the fact.
More information about the gromacs.org_gmx-users