Question about restraining the center of mass
Posted: Wed Apr 13, 2016 3:16 pm
Hi there,
If I wanted to restrain the center of mass of a molecule to a particular position (without restraining the individual atoms), should I use the CustomCentroidBondForce? I could create a fictitious particle with no mass and no other interactions so that it stays at a prescribed position, and that would be my group 2.
While this force seems to be intended to apply forces to the centers of masses of two or more groups, I couldn't find another Custom Force that would work for an individual group. Let me know if I missed something.
Thanks,
- Lee-Ping
If I wanted to restrain the center of mass of a molecule to a particular position (without restraining the individual atoms), should I use the CustomCentroidBondForce? I could create a fictitious particle with no mass and no other interactions so that it stays at a prescribed position, and that would be my group 2.
While this force seems to be intended to apply forces to the centers of masses of two or more groups, I couldn't find another Custom Force that would work for an individual group. Let me know if I missed something.
Thanks,
- Lee-Ping