sreelakshmi ramesh wrote:
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*
http://www.gromacs.org/Documentation/Terminology/Blowing_Up
Without seeing an .mdp file, and perhaps the topology, there's little else to
suggest.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
