[gmx-users] LINCS error during mdrun

[Stéphane Téletchéa]

Mark Abraham a écrit :
>>Dear GROMACS users,
>>
>>
>>
>>I am trying to run md of a protein with a non-standard residue.
>>
>>It was fine up until I ran mdrun with pr.mdp, where I received a LINCS
>>warning after 20 steps (0.042 ps).
>>
>>
>>
>>Step 21, time 0.042 (ps)  LINCS WARNING
> 
> 
>>I looked up the mailing list and found discussion about this subject but
>>there appears to be no conclusions.
> 
> 
> That's because the problem lies with your topology or your structure. Have
> a look at the structures and see what is wrong. Either you need to fix the
> topology, or you haven't relaxed a bad atomic contact enough.
> 
> I wish I had a dollar for every time I've given the above advice for a
> LINCS error!
> 
> Mark
> 

Set up a donation page :-)

-- 
Stéphane Téletchéa, PhD.                  http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
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