Step Four: Adding Ions
We now have a solvated system that contains a charged protein. The output of pdb2gmx told us that the protein has a net charge of +6e (based on its amino acid composition). If you missed this information in the pdb2gmx output, look at the last line of your Use grompp to assemble a .tpr file, using any .mdp file. I use an .mdp file for running energy minimization, since they require the fewest parameters and are thus the easiest to maintain. For example, this one. gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr We now pass our .tpr file to genion: gmx genion -s ions.tpr -o solv_ions.gro -p topol.top -pname NA -nname CL -neutral The names of the ions specified with -pname and -nname were force field-specific in previous versions of GROMACS, but were standardized in version 4.5. The specified atom names are always the elemental symbol in all capital letters, along with the Your [ molecules ] ; Compound #mols Protein_chain_A 1 JZ4 1 SOL 10228 CL 6
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