[gmx-users] acceptable errors in density and melting point

Victor Rosas Garcia rosas.victor at gmail.com
Thu Oct 15 22:51:55 CEST 2015

hello everybody,

Let us say that I have a topology for a small organic molecule. When
running NPT equilibration to determine the density of the solid, I get a
12% error vs experiment. When determining the melting point using simulated
heating, my error is about 15% vs experiment.  Are these errors too high?
good enough? I have been searching for papers that discuss acceptable
errors for molecular dynamics parametrizations but so far have not found
much. Any pointers?

Best regards


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