(PY) result by the empirical factor of 2, we get consistent and
coherent results for the full set of the studied systems. Since
these corrected values are overall closer to those calculated by
the GB method of the same PY script (as compared to the
GB/PB values from the PL script), we have a preference for
using the PY script, under the condition of doubling the PB
values. This particular requirement may not be necessary in
newer versions of AmberTools, but we have been unable to test
it for lack of access.Acknowledgment
We acknowledge financial support from PICT—GenoToul plat-
form of Toulouse, CNRS, Universite ́ de Toulouse-UPS,
European structural funds, the Midi-Pyre ́ne ́es region, CNRS.
G.M. was supported by Ph.D. fellowships from Ministe`re de
l’enseignement supe ́rieur et de la Recherche (3 years) and from
Ligue Nationale Contre le Cancer (1 year). We thank Alain Milon
and Pascal Demange for their critical reading of the manuscript,
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