GROMACS version: 2022.2 GROMACS modification: No Although this should be a basic thing I didn’t find the answer on the net (yet). In the energy minimization from the tutorial (Protein-Ligand Complex) as soon as trying to run: gmx mdrun -v -deffnm em This is the output: :-) GROMACS - gmx mdrun, 2022.2 (-: Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromac…

I am getting following error while trying to change .str to .itp. Could you please help to solve this? Traceback (most recent call last): File “/Users/maheshkoirala/Desktop/GMX_Example/cgenff_charmm2gmx_py3_nx1.py”, line 973, in if(float(nx.version) > 1.11): ValueError: could not convert string to float: ‘2.7.1’ 1 post - 1 participant Read full topic

GROMACS version:2021 GROMACS modification: No I am running some MD simulations (after energy minimization) for spherical particles by inserting them as point particles into a cubic box (using gmx insert) , with the repulsive part of LJ potential. I am providing all the non-bonded interaction parameters in the param.itp file. If I calculate the packing fraction (particle volume/bo…