On 9/03/2012 4:27 PM, rama david wrote:
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
http://www.gromacs.org/Documentation/Terminology/Blowing_Up
Mark
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