Dear List,
I would like to apply fix spring/self to some atoms in the system, while keeping the pressure of the system to a certain value by applying fix npt. Considering that fix spring/self applies a spring force independently to each atom in the group to tether it to its initial position, and fix npt may change the volume (box size) of the system, I’m wondering would the position of the atoms with fix spring/self accommodate the change of the box size due to npt?
Thanks,
Jibao
Dear List,
I would like to apply fix spring/self to some atoms in the system, while
keeping the pressure of the system to a certain value by applying fix npt.
Considering that fix spring/self applies a spring force independently to
each atom in the group to tether it to its initial position, and fix npt may
change the volume (box size) of the system, I'm wondering would the position
of the atoms with fix spring/self accommodate the change of the box size due
to npt?
no. the reference points are unwrapped original coordinates and they
don't change.
please check out the use of the xoriginal array in the file fix_spring_self.cpp
axel.