Dear Gromacs Users
I am trying to simulate glucose molecule and for that I am utilizing the
gromos53a6carbo ff downloaded from
http://www.gromacs.org/Downloads/User_contributions/Force_fields.
After an successful energy minimization step, the NVT equilibration is
throwing error messages and the equilibration is getting killed.
Following is the error message (repeated no. of times):
Step 0
Step 83, time 0.166 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.000606, max 0.002103 (between atoms 16 and 17)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
16 17 46.6 0.1001 0.0998 0.1000
N.B. I am using gromacs 5.1.4 version.
Any kind suggestion/s will be appreciated.
Thank You
Regards
Zaved Hazarika
Research Scholar
Dept. Of Molecular Biology and Biotechnology,
Tezpur University,
India
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