[gmx-users] (no subject)

[saranya]

Hello everyone,
while running nvt equilibration i am getting the error as:
Step 12, time 0.024 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms nan, max 92522.640625 (between atoms 217 and 218)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
    277    278   58.9    0.1090  74.2482      0.1090
    281    282   35.8    0.1098  73.5336      0.1090
    281    283  119.3    0.1097  74.0780      0.1090
    281    284   63.5    0.1097  74.2253      0.1090

step 12: One or more water molecules can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.

Back Off! I just backed up step12b.pdb to ./#step12b.pdb.1#

Back Off! I just backed up step12c.pdb to ./#step12c.pdb.1#
Wrote pdb files with previous and current coordinates
Segmentation fault (core dumped)



how can i resolve this error...?

With Regards,

*Saranya Vasudevan,*

*Research Scholar,*

*Molecular Quantum Mechanics Laboratory,*

*Department of Physics,*

*Bharathiar University,*

*Coimbatore-46*