Hi all,
We have been running a lot of simulations on protein ligand interactions, and my settings/setup/mdp files worked great for one system. Then when we moved to a larger and more complicated system we started getting mdrun 1-4 interaction errors in our MD.
We are running with heavyh and have correctly made our ligands with acpype and edited to have heavyh.
Same setup as our smaller simpler model, but keep getting these:
Warning: 1-4 interaction between X and Y at distance 1.804 which is larger than 1-4 table size 1.800 nm.
The jobs will continue on and finish but we are worried about the error that could be included with these errors.
Any help would be appreciated. Also I can attach my mdp files.
Thank you,
TJ Mustard
Email: [email protected]
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