Hello all,
Is the group command supposed to restrict the movement of molecules in that group? I found that after analyzing my trajectory that molecules in a group that I defined performed only vibrational movement and not rotation and translation. But without the group command, molecules move freely in the box.
Is this supposed to happen? The operation I was trying to perform was output the center of mass of the molecules in the group. Thank you.
Hello all,
Is the group command supposed to restrict the movement of molecules in that group?
no. the group assignment as such has no direct impact on the motion of particles. it is just a bunch of bits that are stored with atoms.
however, what group(s) particles belong to impacts how fixes are applied.
I found that after analyzing my trajectory that molecules in a group that I defined performed only vibrational movement and not rotation and translation. But without the group command, molecules move freely in the box.
Is this supposed to happen? The operation I was trying to perform was output the center of mass of the molecules in the group. Thank you.
nobody here is a is a mind reader and can know your exact input. but as mentioned before, the group settings has no direct impact. now, how and where you use groups in your input does have an impact. so if the simulation does show a different behavior, then it is due to what else you have in your input.
axel.