[gmx-users] how to use gaff in gromacs

Justin A. Lemkul jalemkul at vt.edu
Thu Oct 14 14:26:28 CEST 2010

fancy2012 wrote:
> Dear gmx users,
> In gromacs-4.5.1, we can use amber force field now, but if I want to 
> gaff, a force field of small molecules, How should I do? Could someone 
> give me some suggestion?

If you have an AMBER topology, there are scripts on the GROMACS website to 
convert it to the proper format.  You might also check out ACPYPE:



> Thanks in advance!
> All the best,
> fancy
> ------------------------------------------------------------------------
> 全国最低价,天天在家冲照片,24小时发货上门! 
> <http://yxp.163.com/photo/ep.html?sss=fromyx0911>


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list