[gmx-users] help

[晓英]

Hi,
I'm doing implicit solvent in gromacs 4.5.2 with amber03 force field .I have done energy minimization .Then mdrun in NVT,but there is always LINCS error .When I make impolicit_solvent=no,it can run successfully. Is there a problem in the parameter settings? How can I solve the problem?
 
Step 49, time 0.049 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 56.816425, max 1019.791504 (between atoms 2943 and 2942)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
   2913   2912   90.1    0.1093  62.1434      0.1093
   2920   2919   91.3    0.1093   4.7180      0.1093
   2943   2942   90.1    0.1895  99.4251      0.0974
Wrote pdb files with previous and current coordinates

mdp file  is in the attachment.
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