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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