karamyog singh wrote:
I guess since after the first run, the forces between atoms is not
zero(only negligible), when i do the 2nd run, the atoms start moving
under the action of these forces and since there is no temperature
scaling or pressure scaling, we can or might see an increase in KE as in
my case. So an increase might be correct.
If you are doing constant energy, if the PE is not changing (much) then
neither should the KE. If KE is increasing *over* time, while PE is
staying the same then you can't be doing NVE. The most likely suspect
here is the use of cutoffs, like I have been saying all along. The use
of (electrostatic) cutoffs is well known to cause heating in NVE
simulations.
Mark
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