[gmx-users] about problem running script for Gibbs free energy simulation

[lazaro monteserin]

Dear Gromacs users,

I have been trying to do the tutorial title: "Free Energy Calculations:
Methane in Water" by Dr. Justin A. Lemkul but when I try to actualize my
paths to the variables $FREE_ENERGY AND $MDP in the script *job.sh* I have
problems and I get the following error:

Program:     gmx mdrun, version 2020.1
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

My path for the .mdp files would be: "/home/Lazaro/tutorial_gromacs" for
example.

Any help?

Kindly,

Lazaro