Editing GAFF force field
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
| Latest revision | Your text | ||
| Line 1: | Line 1: | ||
[http://ambermd.org/antechamber/gaff.html GAFF] ('''g'''eneral '''A'''MBER '''f'''orce '''f'''ield) | [http://ambermd.org/antechamber/gaff.html GAFF] ('''g'''eneral '''A'''MBER '''f'''orce '''f'''ield) is designed for rational drug design. GAFF is compatible to the [[AMBER forcefield |AMBER force field]] and it has parameters for almost all the organic molecules made of [[Carbon |C]], [[Nitrogen |N]], O, H, S, P, F, Cl, Br and I. As a complete force field, GAFF is suitable to study a large number of molecules in an automated fashion. | ||
==Functional form== | ==Functional form== | ||
==Parameters== | ==Parameters== | ||
==References== | ==References== | ||
#[http://dx.doi.org/10.1002/jcc.20035 Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, David A. Case "Development and testing of a general amber force field", Journal of Computational Chemistry '''25''' pp. 1157-1174 (2004)] | |||
[[category: Force fields]] | [[category: Force fields]] | ||