[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

Dear Justin,

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

Thank you,

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