[gmx-users] LINCS error during mdrun
steletch at jouy.inra.fr
Thu Jan 25 11:00:22 CET 2007
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!
Set up a donation page :-)
Stéphane Téletchéa, PhD. http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
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