Dear all,
For water (TIP3P) in NVE, potential energy decreases whereas kinetic energy increases.
I think that it is related to SHAKE algorithm since I did not have a problem with flexible water model.
Does anyone tell me how to compensate kinetic/potential energy gain/loss while using SHAKE algorithm?
Thanks, Gisuk.
Dear all,
For water (TIP3P) in NVE, potential energy decreases whereas kinetic
energy increases.
I think that it is related to SHAKE algorithm since I did not have a
problem with flexible water model.
unlikely. have you checked whether you are suffering
from the "flying icecube syndrome"?
axel.