Step Five: Energy Minimization
Now that the system is assembled, create the binary input using grompp using this input parameter file:
gmx grompp -f em_real.mdp -c solv_ions.gro -p topol.top -o em.tpr
Note that in this .mdp file, I have set
Make sure you have been updating your topol.top file when running genbox and genion, or else you will get lots of nasty error messages ("number of coordinates in coordinate file does not match topology," etc).
We are now ready to invoke mdrun to carry out the EM:
gmx mdrun -v -deffnm em
For me, the system converged relatively quickly:
Steepest Descents converged to Fmax < 1000 in 178 steps Potential Energy = -5.0933919e+05 Maximum force = 9.1495343e+02 on atom 1266 Norm of force = 5.1248310e+01
As in the lysozyme tutorial, it is possible to monitor various components of the potential energy using the energy module. I will not illustrate these principles here. Have fun.
Now that our system is at an energy minimum, we can begin real dynamics.
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