[gmx-users] Cannot find position restraint file
bieniekmat at gmail.com
Sun Mar 24 09:54:10 CET 2019
The position restraint file is a bit of a new concept. It's the
"positions/coordinates" around which the restraints should be applied. That
means your posre.itp file was found and requires now the coordinates around
which to apply the restraints.
Most often people will use their initial system as the "reference"
coordinates for the restraints:
gmx grompp ... -c em.gro ... -r em.gro
On Sun, Mar 24, 2019 at 3:39 AM Neena Susan Eappen <
neena.susaneappen at mail.utoronto.ca> wrote:
> Hello gromacs users,
> For the equilibration phase 1, an error message came up following this
> gmx grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr
> Error: Cannot find position restraint file restraint.gro (option -r)
> I do not have a posre.gro file, only posre.itp file. I don't understand
> this, any insight would be appreciated.
> Thank you,
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