GROMACS version:
GROMACS modification: Yes/No
Hiiii
I want to perform simulations in gromacs using charmm forcefield. In charmm36.ff i explored atomtypes file and found Br, F and I ion were not present. I found one paper (https://doi.org/10.1021/acs.jctc.1c00550) which provides .str files for these halide ions. Please find the attached file.
Topper_halides.dat (5.5 KB)
Now, 1. I don’t know how to use these parameters in simulation of my protein in gromacs.
2. whether these are halide ions parameters present in this file? if yes how to include these parameters?
3. How to include these parameters in charmm36-jul2022.ff file for these halide ions?
I am new to MD simulation please explain in detail and simple way.
Thank you in advance !!