inverted chirality

Gregory King GKING at ARSERRC.GOV
Tue Jun 4 14:39:06 EST 1996


To all practioners of classical molecular mechanics:

I've noticed that chiral centers occasionally invert during energy minimization
or molecular dynamics calculations when a united-atoms representation is used.

Have any of you encountered this problem, and if so, what do you do about it?

Asymmetrically,

Greg King
gking at arserrc.gov




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