In my settings file I have
<!-- 250K*0.00831451 gromacs units -->
<kBT>2.0786275</kBT>
in the opinion of my calculator 250*0.00831451 is 2.0786275,
but in the opinion of cg.inverse it is something else, so hence an
error:
"...cg.inverse.kBT (2.0786275) in xml seetings file differs from
0.00831451*ref_t (250)..."
Am I missing something out?
Thanks,
V
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