GROMACS version: 2021.4
GROMACS modification: No
I am interested in returning to some simulations run a few years ago by a visiting student; specifically, I would like to run some variations in temperature and pressure.
All I have is a .tpr file, albeit one that can be successfully executed by Gromacs to produce the expected output. I can use gmx dump to save this into a text file, so I can study the various options set out in the .mdp file when the .tpr file was constructed. However, as I don’t have the .top or .itp files I can’t build a new .tpr file using gmx grompp.
So, my question is, is it possible to make a functional .tpr file from a text file (i.e. by modifying the output of gmx dump, then converting to .tpr). Alternatively, is it somehow possible to obtain working .top and .itp files directly from the .tpr file?
Best wishes
RM