[gmx-users] duplicated position restraint statements

Alex nedomacho at gmail.com
Sun Dec 16 10:54:16 CET 2018

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?



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