[AMBER] ETOT drift and nscm in NVE for calculation of diffusion

From: CHAMI F. <fatima.chami.durham.ac.uk>
Date: Tue, 14 Jul 2015 18:13:52 +0000

Dear all,

for calculating the diffusion it is recommended to avoid thermoast, barostat and wrapping so the use of NVE ensemble is necessary in order to compare to experimental values

However, in NVE there is the energy drift issue, which can be due to numerical rounding, the choice of few control inputs :
dsum_tol , tol and nscm flag for the removal of trans/rot of COM

my question is what is acceptable drift in energy for the calculated diffusion to be correct

ps. there is also other output frequency and system size

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Received on Tue Jul 14 2015 - 11:30:03 PDT
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