Hello!
I've run four 200 ps simulations in vacuum (protonated, unprotonated, R, S) of a
small organic molecule called articaine, learning recently that the Langevin
thermostat is not suitable for MD Production when using expicit solvent. What is
the situation like in vacuo? And when using such a small molecule and short
simulation time?
Aage
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Received on Wed Sep 05 2007 - 06:07:17 PDT
