dear teacher, when i do remd in the npt ensemble. REMD: NPT -replex 4000 dt= 0.0001
step 172000, will finish Sat Dec 31 18:44:12 2011 ------------------------------------------------------- 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. how could i do except using the small dt ? thanks! 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 ; +8613820062885 E-mail: [email protected] ; [email protected]
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