[gmx-users] LINCS Fatal error

rama david ramadavidgroup at gmail.com
Fri Mar 9 06:27:20 CET 2012

Hi GROMACS specialist,
I am using MARTINI forcefield,
My mdp file contain following parameter

constraint_algorithm     = Lincs
unconstrained_start      = no
lincs_order              = 4
lincs_warnangle          = 90
gromacs output is
Step 0, time 0 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 2155.597709, max 3283.297607 (between atoms 1676 and 1675)
bonds that rotated more than 90 degrees:
so what to do???
Please give me the valuable suggestion

thank you
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