[gmx-users] Lincs warning

Carl-Johan Högberg cjh at physc.su.se
Tue Sep 28 12:20:42 CEST 2004

Hi gmx users!

Im running a simulation of a cyclic peptide and have some lincs related 
problems. I get the following errormessage:

Step 6532981, time 13066 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 14.868718 (between atoms 53 and 54) rms 6.735473
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
     53     54   90.0    0.1000   1.5869      0.1000
     59     60   90.0    0.1101   0.3399      0.1000
Constraint error in algorithm Lincs at step 6532981

In the .mdp file i have chosen hbonds so according to me the angles 
should not be constrained, only the bond length. Does anybody have any 
suggestion how to solve this?

Best regards

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