[gmx-users] Re: opls atom types and charges

Sebastian Kruggel kruggel at chemie.uni-hamburg.de
Fri Jan 29 16:52:45 CET 2010

hi justin,

thanks for the quick answer and ...

 > Either way, parameterization is going to be hard.

so you don't think the use of default parameters of gmx-ff 
as described in the drug-enzyme-tutorial to be useful (to 
give reasonable results) if i want to get an impression of 
the stability of docked poses and for the calculation of 
binding free energies?

simulations don't crash the way described in
- i only thought that oplsaa would probably be the 'better 

thanks for your estimation,

Sebastian Kruggel
Institut für Pharmazie
Bundesstr. 45 | Raum 112 (406)
D 20146 Hamburg

Tel:   +49 (0)40 42838-3626 (-3484)
mail:  kruggel at chemie.uni-hamburg.de

More information about the gromacs.org_gmx-users mailing list