[26-VI-2012]
Hi everybody,
I am running series of calculations for glucose anomers in different ways: a) in explicit solvent TIP3P, b) in vacuo, and c) in implicit solvent.
For the implicit solvent in part c) I will be using Generalised Born Solvation Model, however "igb" options rank from 1 to 10!!! In oder to decide which is the best value, I have been reading through the GLYCAM_06 paper [J.Comput.Chem.2008.29(4).622-655] and also "ambertools12" and "amber12" manuals, but they don't say so much especifically about GLYCAM focefield and GB models.
Does anyone have any experience with this point? Any advice is welcome.
(I am using amber11, ambertools12 and GLYCAM_06h Force Field)
Thank you very much.
Kepa K. Burusco
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Received on Tue Jun 26 2012 - 04:30:03 PDT
