Dear Berk,
thank you very much for the quick reply. We have used regular
reaction-field with cut-offs. The average temperature is not too low but
5K too high (compared with the adjustment of the temperature bath), but
it read on the user-list that this behavior is common when using RF. We
are only interested in structure refinement in a solvent box, so
hopefully the results are ok?! At least, the peptide structures look
like as we expected it.
Bye,
Andreas
--
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