Hello, gmx-users，
i am just simulating a single PEO chain in a large box(vacuum), the
EM step went perfectly well for steep and cg, but after MD has started there
came the following warnings:
Step 1432, time 2.864 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 1.600984 (between atoms 141 and 142) rms 0.134828
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
141 142 90.0 0.1000 0.2458 0.0945
Wrote pdb files with previous and current coordinates
Step 1433, time 2.866 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 0.027914 (between atoms 141 and 142) rms 0.002435
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
141 142 90.0 0.2458 0.0971 0.0945
Step 1434, time 2.868 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 1.672527 (between atoms 141 and 142) rms 0.140852
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
141 142 90.0 0.0971 0.2526 0.0945
………………
and in a few seconds the core dumped, and system collapsed.
i was using oplsaa force field and the [ pairs ] are removed as refered by the
mannual
i wonder where the problem might exists. any suggestion will be greatly
appreciated!
Regards
Thanks
Rongliang Wu
[EMAIL PROTECTED]
2006-04-04
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