Irrational positive energy values in gmx energy file

User discussions
1

GROMACS version:2018
Hi dear users,
I used gmx energy to calculate interaction energies but LJ value of sol and the ligand has some fake positive values that are mentioned below. What should I do to solve it?

60200.000000 -107.071991
60210.000000 -90.232376
60220.000000 -93.134491
60230.000000 -86.479462
60240.000000 -65.616394
60250.000000 -60.095604
60260.000000 7443358679040.000000
60270.000000 555627904.000000
60280.000000 27861116928.000000
60290.000000 512021875392512.0000
60300.000000 15192199168.000000
60310.000000 206906224.000000
60320.000000 2063213440.000000
60330.000000 118464480.000000
60340.000000 44953088.000000
60350.000000 782265536.000000
60360.000000 4775135936512.000000
60370.000000 31446038.000000
60380.000000 3149662720.000000
60390.000000 491085120.000000
60400.000000 503857276780544.0000
60410.000000 71352350408704.00000
60420.000000 10725164032.000000
60430.000000 1468873600.000000
60440.000000 31502510080.000000
60450.000000 449831232.000000
60460.000000 668082624.000000
60470.000000 38600998912.000000
60480.000000 787115264.000000

2

Mostly like you have wrong topology setup. Visualize the frames, check if structure of interest makes sense.