[gmx-users] restraints or constraints over two molecules

Berk Hess gmx3 at hotmail.com
Wed Apr 2 16:04:43 CEST 2008


We still need an elegant solution for this problem.
Currently the only option is to merge the two moleculetype definitions into one.
Or if you are also happy with an harmonic restraint, you can use the pull code.


> Date: Wed, 2 Apr 2008 15:53:19 +0200
> From: schlesi at uni-mainz.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] restraints or constraints over two molecules
> hi,
> i want to ask if there is a possibility to make distance restraints or
> contraints over two molecules?
> till now i have two .itp files (one for each molecule) and i include
> them with 'inculde "...itp" . after that i have [ system ] and [
> molecules ] (with my two molecules) and then [ distance_restraints ]
> respectively [ contraints ].
> but in both cases i get after grompp:
> [ file "info.top", line 14 ]:
> Atom index (6) in distance_restraints out of bounds (1-5).
> so i think the problem is that i have two molecules.
> but is there probably another way to get this work?!?
> thanks for an answer.
> thomas schlesier
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