[gmx-users] Missing H's in NADH topology?
Joaquim Rui Rodrigues
joaquim.rodrigues at estg.ipleiria.pt
Mon Jun 30 21:14:09 CEST 2008
In the .rtp files for the gromos96 forcefield (G43a1, G43a2, G43b1, G45a3, G53a5 and
G53a6), the aromatic hydrogens that should be bonded to the adenine and nicotinamide
moieties are missing in NADH. Why is that so? Shouldn't these hydrogens be explicit?
On the other hand, if I generate a topology with prodrg beta, the aromatic hydrogens are
added as I would expect...
Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt)
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