<DIV>Hi,</DIV>
<DIV>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?</DIV>
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<DIV>Step 49, time 0.049 (ps) LINCS WARNING<BR>relative constraint deviation after LINCS:<BR>rms 56.816425, max 1019.791504 (between atoms 2943 and 2942)<BR>bonds that rotated more than 30 degrees:<BR> atom 1 atom 2 angle previous, current, constraint length<BR> 2913 2912 90.1 0.1093 62.1434 0.1093<BR> 2920 2919 91.3 0.1093 4.7180 0.1093<BR> 2943 2942 90.1 0.1895 99.4251 0.0974<BR>Wrote pdb files with previous and current coordinates<BR></DIV>
<DIV>mdp file is in the attachment.</DIV><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>