[gmx-users] ATP parametrization

Bjoern Windshuegel windshue at pharm.uni-duesseldorf.de
Mon Dec 16 14:19:22 CET 2002

hi guys,

i'm trying to parametrize some ligands for my simulations. since i have a
phosphate group in one ligand i tried to use the parametrization as it is
done for ATP in ffG43a1.rtp. for the dihedrals there are some puzzling
 AC5* AO5*  APA   AO3PA   gd_11
 AC5* AO5*  APA   AO3PA   gd_9

is there any intelligent reason why both dihedrals were chosen? gd_9 as
well as gd_11 are suited but both together...???? 

best regards,


Bjoern Windshuegel
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharmazeutische Chemie
Gebaeude 26.23	               email: windshue at pharm.uni-duesseldorf.de
Universitaetsstrasse 1	       phone: (49)211 811-2525
40225 Duesseldorf                FAX: (49)211 811-3847

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