# Irrational positive energy values in gmx energy file

**URL:** <https://gromacs.bioexcel.eu/t/irrational-positive-energy-values-in-gmx-energy-file/1242>\
**Category:** User discussions\
**Created:** [December 11, 2020, 1:43pm UTC](https://gromacs.bioexcel.eu/t/irrational-positive-energy-values-in-gmx-energy-file/1242 "2020-12-11T13:43:30Z")\
**Posts on this page:** 2\
**Page:** 1

<div class="post-metadata">

**Author:** ![Fereshteh](https://avatars.discourse-cdn.com/v4/letter/f/b3f665/32.png) [@Fereshteh](https://gromacs.bioexcel.eu/u/Fereshteh)\
**Post date:** [December 11, 2020, 1:43pm UTC](https://gromacs.bioexcel.eu/t/irrational-positive-energy-values-in-gmx-energy-file/1242/1 "2020-12-11T13:43:30Z")

</div>

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

---

<div class="post-metadata">

**Author:** ![Masrul](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/masrul/32/234_2.png) [@Masrul](https://gromacs.bioexcel.eu/u/Masrul)\
**Post date:** [December 13, 2020, 11:44pm UTC](https://gromacs.bioexcel.eu/t/irrational-positive-energy-values-in-gmx-energy-file/1242/2 "2020-12-13T23:44:43Z")

</div>

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