[gmx-users] constant term in dihedral potential function
Mark.Abraham at anu.edu.au
Fri May 29 09:43:29 CEST 2009
Berk Hess wrote:
> But this is a different issue.
> These changes are to enable automatic parameter settings based on atomtypes
> for multiple dihedrals over the same bonds.
> Andreas specifies the parameters on the same line in the [ dihedrals ]
> In that case every works (and has alwats worked) fine.
Ah. Repeats within a [ dihedrals ] directive are permitted. In general,
repeats within a [ dihedraltypes ] directive override former instances.
Likewise for other bonded interactions, I suppose. Don't know about
Thanks for clarifying.
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