Dear teacher, when i do remd in the npt ensemble. it will be bomb when it run a little time . and the dt is 0.00144,(in my opinion ,it is small enough , in this condition , the simlution time is about one month )
how could i do except using a small dt. thanks!! step 112000, will finish Sun Dec 11 03:59:40 2011 Step 112002 Warning: pressure scaling more than 1%, mu: 48937.5 48937.5 48937.5 ------------------------------------------------------- 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 1792617862. It should have been within [ 0 .. 330578952 ] For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors 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
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