[gmx-users] qm partial charges

[Ben Sattelle]

dear all,

i am interested in using ab initio derived partial charges for free-energy
simulations of FMN -> FMNH2. exploratory work & reading suggests the
PRODRG partial charge assignment for these molecules is likely awry. i am
interested to learn (a) the level of qm theory and (b) the method at which
the gromacs ff partial charges were derived since i understand i must be
consistent with this, any info gratefully recieved. ben.

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Benedict M. Sattelle
Dept. of Biochemistry
University of Leicester
LE1 9HN, UK
Phone: +44 (0)116 252 3479
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