Please check your units: GROMACS uses kJ/mol, while the tutorial uses
kcal/mol, if I remember correctly. So there's a factor 4.2 between
those two.
Ah, that's much better, by making the conversion I now get -2.168 which is
quite a bit closer. Thanks for your help. I know I can be prone to some
stupid mistakes, but was wondering how I could miss the mark that badly when
following step by step instructions.
fiske
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