[gmx-users] Center of mass of ligand

[Naveen BK]

Dear all,
I want to calculate the centre of the mass of ligand. I have performed the
umbrella sampling and pulled the ligand in a specific vector. Now I want to
check the ligand centre of mass in the vector. As I know it is possible if
I consider two groups but not for single-molecule. Still, I can use gmx
traj but it is giving me coordinates of the centre of mass but that is not
what I wanted. Any help would be appreciated.


Thanks and Regards,
Naveen BK,
MSc in bioinformatics,
+918123474717.