GROMACS version:2020.2
GROMACS modification:
Hello all
I want to calculate the dipole moment for a protein by Gromacs but it is not possible.
I used the following command:
gmx dipoles -corr mol -P 1 -o dip_sqr -mu 2.273 -mumax 5.0
Can u help me? please
You haven’t provided any input files (-s and -f are required) so the program looks for default file names and doesn’t find traj.xtc. Provide appropriate input files and try the calculation again.
Yes, you’re right.
thanks.
I used this command: gmx dipoles -f trj.xtc -corr total -s trj.tpr
Is it correct?
Other command-line options may be relevant, but yes, that is a minimal command line that might work.
Thank you
