[gmx-users] Center of mass of ligand

Naveen BK naveenbk4717 at gmail.com
Thu Sep 19 13:32:42 CEST 2019

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,

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