Dear all,
am trying to simulate a cnt double walled in tip 4p water .had no problem
till minimization but during equilibri i got the following error....any
suggestions please.
*A list of missing interactions:
Angle of 2097 missing 14
Ryckaert-Bell. of 1286 missing 12
LJ-14 of 2801 missing 8
exclusions of 31870 missing 14
Molecule type 'ICE'
the first 10 missing interactions, except for exclusions:
LJ-14 atoms 79 299 global 79 299
LJ-14 atoms 165 299 global 165 299
Angle atoms 167 207 299 global 167 207 299
Ryckaert-Bell. atoms 167 207 299 285 global 167 207 299
285
Ryckaert-Bell. atoms 173 175 285 299 global 173 175 285
299
LJ-14 atoms 173 299 global 173 299
LJ-14 atoms 173 352 global 173 352
Angle atoms 175 285 299 global 175 285 299
Angle atoms 175 285 352 global 175 285 352
Ryckaert-Bell. atoms 175 285 299 207 global 175 285 299
207
-------------------------------------------------------
Program mdrun, VERSION 4.5.3
Source code file: domdec_top.c, line: 356
Fatal error:
48 of the 46602 bonded interactions could not be calculated because some
atoms involved moved further apart than the multi-body cut-off distance (1
nm) or the two-body cut-off distance (1 nm), see option -rdd, for pairs and
tabulated bonds also see option -ddcheck
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors*
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