<div>hi, </div>
<div> The simulation was OK. But when I changed the epsilon of some atoms to get rid of LJ, lincs warning emerged as:</div>
<div> step 116 ; time 0.232 LINCS warning ralative constraint deviation after LINCS:</div>
<div> rms 0.168368, max 4.765960 (between atoms 858 and 856)</div>
<div> bonds that rotated more than 30 degrees:</div>
<div> </div>
<div> t=0.232ps : water molecular starting at atom 17660 can not be settled.</div>
<div> check for bad contact and/or reduce the timestep.</div>
<div> then the warning happened every step untill the programm crashed.</div>
<div> Thanks for your discussion!!</div>
<div> </div>