GROMACS version:2021.7
GROMACS modification: No
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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 (2.5 KB)
NPT.mdp (2.6 KB)