[gmx-users] sugar dihedral parameters

Justin A. Lemkul jalemkul at vt.edu
Thu Aug 25 00:35:00 CEST 2011

Yun Shi wrote:
> Hi,
> In the ATB-distributed 53a6_carbo_new.dat, there are more than one set 
> of parameters specified for some dihedral angles. For example,
> O5-C5-C6-O6 has a 1-fold term as gd_5, and a 3-fold term gd_37;
> C3-C2-C1-O5 has a 2-fold term as gd_17, and a 3-fold term as gd_34.
> So which one should I use?

You don't choose; you use both.  Dihedrals are additive, and some interactions 
require a more complex energy term.



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


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