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<DIV><FONT face=Verdana><FONT size=2>Hi </FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2> I was trying to do a protein
simulation with the protein embedded in a dopc bilayer , but the mdrun
killed with a message like this:</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>" Step 124772, time 249.544 (ps)
LINCS WARNING<BR> relative constraint deviation after
LINCS:<BR> max 78.497551 (between atoms 28341 and 28343) rms
0.598885<BR> bonds that rotated more than 30
degrees:<BR> atom 1 atom 2 angle previous, current,
constraint length<BR> 28332 28333
170.9 0.1000 0.9127
0.1000<BR> 28335 28336 30.4
0.1000 0.7634 0.1000<BR>
28335 28337 179.8 0.1000
6.4688 0.1000<BR> 28341
28342 140.6 0.1000
0.7312 0.1000<BR> 28341
28343 179.7 0.1000
7.9498 0.1000<BR> Constraint error in
algorithm Lincs at step 124772 <BR> Wrote pdb files with previous
and current coordinates</FONT></DIV><FONT face=Verdana size=2>
<DIV><BR> Segmentation fault "</DIV>
<DIV></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2></FONT></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2>I checked the gro. file and found these are
water molucules . Can anybody tell me why this happened and what
shall I do to aviod this ?</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2>Thanks in
advance.</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2></FONT></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2></FONT></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2>Yongqi Huang</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
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</FONT></DIV>
<DIV><FONT color=#c0c0c0><FONT size=2>»ÆÓÀÆå</FONT></DIV>
<DIV><FONT size=2>2007-04-09</FONT></FONT></DIV></FONT></BODY></HTML>