Dear all,
I want to use fix spring/self to tether each atom to its initial position during MD of liquid, however, it turns out that after runing for about thousands of steps, the force imposed on each atom become larger and larger, and all the atoms begin to move towards the same direction. I have no idea about what is wrong. Can you help me?
Best,
Bo Shen
Dear all,
I want to use fix spring/self to tether each atom to its initial position
during MD of liquid, however, it turns out that after runing for about
thousands of steps, the force imposed on each atom become larger and
larger, and all the atoms begin to move towards the same direction. I have
no idea about what is wrong. Can you help me?
not with so little information.
the problem is likely not with spring/self, but with whatever else you are
doing in your input.
I agree. Not enough information.
Are you running this simulation under constant-volume/NVT conditions or
constant-pressure/NPT conditions?
Are you trying to immobilize some of the atoms completely, or do you
want to allow them some freedom to move?
Cheers
Andrew