GROMACS version: 2022.2
GROMACS modification: No
Although this should be a basic thing I didn’t find the answer on the net (yet). In the energy minimization from the tutorial (Protein-Ligand Complex) as soon as trying to run: gmx mdrun -v -deffnm em
This is the output:
:-) GROMACS - gmx mdrun, 2022.2 (-:
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /Users/rb820/Downloads
Command line:
gmx mdrun -v -deffnm em
Program: gmx mdrun, version 2022.2
Source file: src/gromacs/options/options.cpp (line 177)
Function: void gmx::internal::OptionSectionImpl::finish()
Error in user input:
Invalid input values
In option s
Required option was not provided, and the default file ‘topol’ does not
exist or is not accessible.
The following extensions were tried to complete the file name:
.tpr
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation
As we are now in newer versions of both Gromacs and Charm36 (Charm36-jul2021) I suspect the problem is somewhere there, but being new and not experienced in Gromacs I hope some of the more experienced users here can help me out. I hope I don’t to downgrade all the software to have it work.
There were no earlier error messages in the process (that weren’t dealt with: CL is changed in CLA).
Many thanks in advance!