GROMACS version: 2020
GROMACS modification: Yes/No
Here post your question : I am performing MD simulations for a protein-ligand complex. During NVT run LINCS algorithm gives an error. I have attached the error below.
" Step 10, time 0.02 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 104.156593, max 2735.969971 (between atoms 3316 and 3317)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
3316 3317 135.7 0.1000 273.6970 0.1000
Wrote pdb files with previous and current coordinates
"
Please suggest me how to resolve this.