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Dear all,<br>I guess others have the same problem for me as well, and it may repeat to ask it again due to i am new for gromacs- 3.3.3. my protein is 1z92.pdb. when i perform the energy minimization , i got this error. but when i used for another small protein, which is 1ycr.pdb, it worked well for all. i choose the OPLS-AA/L all-atom force field <br>my em.mdp is <br>title = protein<br>cpp = /usr/bin/cpp<br>define = -DFLEX_SPC<br>constraints = none<br>integrator = steep<br>dt = 0.002 ; ps !<br>nsteps = 100<br>nstlist = 10<br>ns_type = grid<br>rlist = 1.0<br>rcoulomb = 1.0<br>rvdw = 1.0<br>;<br>; Energy minimizing stuff<br>;<br>emtol = 1000.0<br>emstep = 0.01<br><br>i found the website and some one said change the table extension to 2 or 3 or maybe more, it works for this step, but after performing the postion constrains, it got the wrong results. so i guess i will not change the table extension, and i do not why it only work for small protein not for larger one, and i repeated sevel times, such as changing timesteps and rlist and rcoulomb and rvdw to 0.9. still not working. could anyone help me to explain this.<br>thank you very much<br>Reards,<br>Yi <br><br /><hr />您可以借助 Windows Live 整理、编辑和 <a href='http://www.microsoft.com/china/windows/windowslive/products/photo-gallery-edit.aspx' target='_new'>共享您的照片。</a></body>
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