GROMACS version: 2025.3
GROMACS modification: No
Hello!!
I am new to GROMACS and learning the process. I need guidance about implementing a custom tip3p-hw.itp that is a file for heavy water found from a paper, in GROMACS. I wish to solvate a small protein in it for my study. I need those mass, sigma and epsilon values in the simulation.
I have tried to place that file in the charmm36-jul2022.ff directory and write it in topol.top using #include file, but resulted in errors. Can any experts guide me to implement the file for precise usage? And is there any way to know that the file has been used during the simulation?
Thank you.