Does NAMD have unit tests or how can I confirm the correctness of the simulation results of NAMD?

From: 张驭洲 (
Date: Tue Mar 10 2020 - 20:29:34 CDT

Hello all,

I'm relative new to MD simulation and not very sure about how to judge the results of simulations. I performed simulations using NAMD 2.13 both with CPU plus GPU and CPU only, and the results are slightly different in numerical. For instance the energy of bond in a simulation is 38255.3631, in another it is 38362.4610. Is there any general principle about the judgement of MD simulation results, saying that in general how much of the relative error can be accepted? Or, does NAMD have simple unit tests that can help me confirm the results of every part of the code?



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