[gmx-users] all-bonds

Mark Abraham Mark.Abraham at anu.edu.au
Wed Sep 23 09:51:22 CEST 2009

Enemark Soeren wrote:
> Dear GMX-users,
> Is it possible to exclude a group of atoms or molecules from having 
> their bonds converted to constraints when using the all-bonds mdp-option?

Not automatically, but you can edit the topology manually to specify [ 
constraints ] instead of [ bonds ] for those bonds you wish to be 
constraints. See chapter 5 for detail.


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