[gmx-users] LINCS warning

Lakshmi Padmavathi lpulagam at uos.de
Mon Sep 29 15:31:01 CEST 2003


Dear Gromacs users,

I made the MD simulations with distance restraints between 100, 101, 168 and 
226. i am getting this following warning. is it too serious? can i continue 
or not.? i hope any of you could help me.

thank you in advance

Step 46324, time 92.648 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
max 0.005035 (between atoms 100 and 102) rms 0.000117
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
    100    101   45.4    0.1091   0.1095      0.1090





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