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

[Sebastian Kruggel]

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
http://davapc1.bioch.dundee.ac.uk/prodrg/gmx.pdf
- i only thought that oplsaa would probably be the 'better 
choice'?

thanks for your estimation,
sebastian




-- 
Sebastian Kruggel
Institut für Pharmazie
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