[gmx-users] a bit strange errors

[wuxiao]

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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