[gmx-users] MDRUN error message

Andy Chao achao at energiaq.com
Thu Jul 10 06:15:29 CEST 2014

Dear GROMACS Users:

I used the grompp command to run energy minimization of an ionic liquid
structure according to the following command:

grompp -f em.mdp -c C4mimNTf2.gro -p C4mimNTf2.top -o NPT.tpr

and then run molecular dynamics simulation as the following:

mdrun -s NPT.tpr -o NPT.trr

when I opend the NPT.trr file, there is nothing inside.  Can you explain
what was wrong?

The last part of the md.log file shows
Initialized non-bonded Ewald correction tables, spacing: 6.26e-04 size: 3836

Pinning threads with an auto-selected logical core stride of 1

Initializing LinNear Constraints Solver


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