[gmx-users] opls kcal->kj conversion

Mark Abraham mark.abraham at anu.edu.au
Mon Feb 19 04:35:24 CET 2007

> Wondering if there is a gromacs tool for converting the opls
> bond,angle,dihedral
> constants in ffoplsaabon.itp from kcal to kJ? If not, maybe someone would
> be
> willing to share their code?

Since all energy-related quantities in GROMACS are already in kJ mol-1,
what exactly do you want to do?


More information about the gromacs.org_gmx-users mailing list