[gmx-users] distance restraints and lincs warning

[Anton Feenstra]

A.Rampioni wrote:

> Dear colleagues,
> 
> I am performing some simulations on the following system: 3 peptide in a 
> beta-sheet configuration + other 3 peptides in a beta-sheet 
> configuration 1 nm far apart in a truncated octahedron box.
> I imposed on both the trimers improper dihedral restraints on one 
> peptide and distance restraints among the peptides of the trimer.
> I want to bring the two trimers close together, so I imposed some 
> distance restraints even between the trimers.
> 
> I have performed an energy minimization of the starting configuration 
> and a further mdrun with position restraints (without distance 
> restraints) for  10 ps.
> 
> Then I turn on distance restraints and WITH THE VERSION 3.1.4 EVERYTHING 
> WORKS, BUT WITH THE VERSION 3.2.1 IT DOES NOT WORK !!!
[...]
> Any idea of what can be wrong?

Have you compared different energies (LJ, Coul, disre, etc.) between the 
versions?


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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