dear teachear, i do remd in NPT, when it exchange the replica, it will be bombed!!
step 4000000, will finish Wed Nov 23 23:21:34 2011 Warning: 1-4 interaction between 1384 and 1396 at distance 140.157 which is larger than the 1-4 table size 20.895 nm These are ignored for the rest of the simulation This usually means your system is exploding, if not, you should increase table-extension in your mdp file or with user tables increase the table size ------------------------------------------------------- Program mdrun_mpi_4.5.5, VERSION 4.5.5 Source code file: nsgrid.c, line: 549 Range checking error: Explanation: During neighborsearching, we assign each particle to a grid based on its coordinates. If your system contains collisions or parameter errors that give particles very high velocities you might end up with some coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot put these on a grid, so this is usually where we detect those errors. Make sure your system is properly energy-minimized and that the potential energy seems reasonable before trying again. Variable ci has value 175. It should have been within [ 0 .. 168 ] For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors thanks!!! regards, Bo Du Department of Polymer Science and Engineering, School of Chemical Engineering and technology, Tianjin University, Weijin Road 92, Nankai District 300072, Tianjin City P. R. China Tel/Fax: +86-22-27404303 E-mail: 2008d...@gmail.com
md.mdp
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