[gmx-users] duplicated position restraint statements

Alex nedomacho at gmail.com
Thu Dec 20 20:08:37 CET 2018

Anyone? :)

On 12/16/2018 2:54 AM, Alex wrote:
> Hi all,
> Quick question: in some of our models, the list of position restraints 
> as part of the permanent topology is created externally, based on the 
> atomic positions. Unfortunately, there is a slight bug in the 
> restraint generator and for a small portion of the restrained atoms 
> the statements are duplicated, i.e. there can be two identical 
> statements for something like four atoms out of ~200. Does grompp 
> interpret a duplicate as restraint with twice the force constants, is 
> it ignored? In other words, are duplicates additive?
> Thanks,
> Alex

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