[gmx-users] benchmarks

Mahmood nt_mahmood at yahoo.com
Tue Jul 3 17:53:17 CEST 2018

>You don't need a PDB file for anything if you have conf.gro. With 
>topol.tpr, you also don't need to regenerate any .tpr file, unless 
>you're trying to compare with a different version, but you can generate 
>a topology from conf.gro and use the provided .mdp file to create a new >.tpr file.

Similar to the Lysozyme tutorial, I ran the following command
gmx grompp -f grompp.mdp -c conf.gro -p topol.top -o file.tpr

The error is 

ERROR 1 [file grompp.mdp]:
  With Verlet lists rcoulomb!=rvdw is not supported (except for
  rcoulomb>rvdw with PME electrostatics)

The benchmark is d.dppc.


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