[gmx-users] Doubt about edr file after normal mode analysis
Varvdekar Bhagyesh Rajendra
bhagyesh.varvdekar at research.iiit.ac.in
Fri Jul 21 22:25:05 CEST 2017
I attempted to write the energy file (edr file) after performing normal mode analysis (using integrator = nm), but couldn't find gromacs writing nm.edr file at the end of the nm analysis similar to the way it writes em.edr after energy minimization. So firstly, is it plausible to write the edr file after nm analysis and if it is, what correction should I implement in the following set of gromacs commands I executed, to pull it off?
grompp_d -f nmnopbc.mdp -c em.gro -p topol.top -o nm.tpr
mdrun_d -v -deffnm nm -e nm.edr
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