GROMACS version:
GROMACS modification: Yes/No
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I have a problem with the NPT equilibration step
Previous command
gmx grompp -f npt.mdp -c nvt.gro -t nvt.cpt -r nvt.gro -p topol.top -n index.ndx -o ntp.tpr
Command line:
gmx mdrun -v -deffnm npt
Program: gmx mdrun, version 2021.4-Ubuntu-2021.4-2
Source file: src/gromacs/options/options.cpp (line 179)
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
I’m using the npt file provided in Github (GROMACS/mdp_files/npt_equil.mdp at master · UWPRG/GROMACS · GitHub) and the topol file is saved in my workspace as topol.top
The solutions provide in other discussions isn´t workink to fix my problem