[gmx-users] hbond constraint

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 1 13:49:20 CET 2011

Denny Frost wrote:
> Since gromacs allows you to use quite a few different force fields with 
> different naming schemes, how does it know (from reading the topology 
> file) which atoms are hydrogens to enforce the hbond constraints?  

Atom types are present in [atoms], indicating what all of the constituent atoms 
are based on force field nomenclature.



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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