[gmx-users] ATP/Mg+2 parameters

[George Patargias]

Hello

Doe anybody know what is the "best" (the most suitable) set of parameters
to use for ATP/Mg+2 ?

I have seen from the literature that people have used mainly either the
CHARMM27 parameters or the ones in

Meagher KL, Redman LT, Carlson HA (2003) Development of polyphosphate
parameters for use with the AMBER force field. J Comput Chem 24:1016

I would appreciate if you can give me any hints on this.

Thanks.


Dr. George Patargias
Postdoctoral Researcher
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27
Athens
Greece

Office: +302106597568