[gmx-users] REMD: NPT being +-Infinity or NaN

杜波 2008dubo at gmail.com
Mon Nov 28 04:34:02 CET 2011

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 ?

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: 2008dubo at gmail.com ; dubo2008 at tju.edu.cn
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