AMBER Archive (2002)

Subject: Energy conservation in NVE simulation ?

From: Soonmin Jang (sjang_at_protege.snu.ac.kr)
Date: Tue May 21 2002 - 00:42:40 CDT

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