Dear GMXers,
Recently, I has been performing coarse-grained MD simulations based on the
tabulated potentials using GROMACS. In the initialization, some warnings are
given as follows
WARNING: For the 999 non-zero entries for table 0 in table_b0.xvg the forces
deviate on average 164% from minus the numerical derivative of the potential
It proceeds untill at about 17 ns before it is interupted with some errors
WARNING: 1-4 interaction between 148 and 151 at distance 13.125 which is larger
than the 1-4 table size 2.000 nm
I think the duartion time is long enough to equilibrated the system, which is
confirmed by the energy plot with time. Why it happens so? What should I do to
cope with this problem? Thanks a lot for any reply to this post.
Sincerely,
Chaofu Wu, Dr.
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