Energy conservation in NVE simulation ?

From: Soonmin Jang <sjang_at_protege.snu.ac.kr>
Date: Tue 21 May 2002 14:42:40 +0900 (KST)

Hello,

I did simple test to check the MD energy conservation with NVE ensemble(NTT=0).
The time step was 1.0fs.
It seems the energy is not conserved somehow. (No generalied Born potential
is used). Am I right ? If so, what makes the system energy not conserved ?
Thank you.

Soo
Received on Mon May 20 2002 - 22:42:40 PDT