# Error in MD simulation

**URL:** <https://gromacs.bioexcel.eu/t/error-in-md-simulation/7858>\
**Category:** User discussions\
**Tags:** mdp-parameters, mdrun, simulation-setup\
**Created:** [December 14, 2023, 8:44am UTC](https://gromacs.bioexcel.eu/t/error-in-md-simulation/7858 "2023-12-14T08:44:49Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![Ali\_Jafari](https://avatars.discourse-cdn.com/v4/letter/a/ee59a6/32.png) [@Ali\_Jafari](https://gromacs.bioexcel.eu/u/Ali_Jafari)\
**Post date:** [December 14, 2023, 8:44am UTC](https://gromacs.bioexcel.eu/t/error-in-md-simulation/7858/1 "2023-12-14T08:44:49Z")

</div>

GROMACS version:2021.7  
GROMACS modification: No  
Here post your question  
Hello everyone,  
I’m trying to perform a MD simulation on a protein-ligand complex in acetonitrile as solvent at 45C but it seems there is something wrong with my system since this error pops up.  
Can anyone please help?  
\*\*" WARNING: Listed nonbonded interaction between particles 887 and 897 at distance 35.254 which is larger than the table limit 2.284nm  
IMPORTANT: This should not happen in a stable simulation, so there is probably soething wrong with your system. Only change the table-extension distance in the mdp file if you are really sure that is the reason

Step 78801 Pressure scaling more that 1%. This may mean your system is not yet equilibrated. Use of Parrinello-Rahman pressure coupling equilibration can lead to simulation inastibility, and is discourged.\*\*

[MD\_AAC\_100ns.mdp](https://gromacs.bioexcel.eu/uploads/short-url/gtSYjlOeGfMdX6WQx8pRezNpAwm.mdp) (2.5 KB)  
[NPT.mdp](https://gromacs.bioexcel.eu/uploads/short-url/dExSUhaqnSbUjfmAn6mT7SV8EEk.mdp) (2.6 KB)