GROMACS version: 2022.5
GROMACS modification: No
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Dear GROMACS community,
I need to perform umbrella sampling simulations. For generation of the umbrella sampling windows, I would like to use the “colvars” module, which, according to the documentation (https://colvars.github.io/master/colvars-refman-gromacs.pdf)), can be used in gromacs.
Following the procedures described in this manual, I launch the following command:
gmx mdrun -s prod_Q1M_pull_008.tpr -deffnm md -colvars distPull.dat
where “distPull.dat” is the file specifying the collective variables.
However, the command above shows “invalid command line options”.
Can you please let me know how can I properly launch the “colvar” module? Does it need to be manually activated, in order to make it work?
Your help will be much appreciated.