GROMACS version:2022
GROMACS modification: Yes/No
Hi all,
I am trying to calculate diffusion coefficient of a gas molecule in a glassy polymer using ‘gmx msd’.
I have a problem while running the command: “gmx msd -f NPT.trr -s NPT.tpr -o MSD.xvg”.
After ‘Specify any number of selections for option ‘sel’ ‘ I face with ‘Selection ‘3’ parsed’ and I have to press Ctrl+D to end. Please suggest me how to fix the problem.