[gmx-users] constant term in dihedral potential function

Mark Abraham 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 ] 
> section.
> 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 
non-bonded ones.

Thanks for clarifying.


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