[gmx-users] ADP topologies for OPLS

[Ernesto Andres Román]

Hi !
I am a newby on gromacs. Ive run dynamics of an ATP binding domain without ligand, but now, as the crystal structure with the bound ADP is published, I would like to see its dynamics. However as I started, I realized that topologies of ADP and ATP are not present in OPLS .itp file. Did anyone create a topology file that works for this molecule ?
Thanks in advance.
Ernesto.


 
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Ernesto Andrés Roman
IQUIFIB-Fisicoquímica Biológica
Facultad de Farmacia y Bioquímica
Universidad de Buenos Aires
Junin 956 (1113) 
Buenos Aires, Argentina
Tel: (+54 11) 49648289 (int. 124) 




 		 	   		  
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