Hi, All I am trying to calculate pmf for enzyme ligand complex using the tutorial of umbrella sampling. I have successfully created the unit cell around the protein and have solvated. The ions were also added by genion. But when I run the minimization step with the command grompp -f minim.mdp -c solv_ions.gro -p 3JY0.top -o em.tpr the following error comes
Fatal error: Molecule type 'NA+' contains no atoms I tried my best to solve the problem but could no succeeded. Any help to solve this problem will be highly appreciated. The topology file is attached. Thanks in advace Many regards Abdul Wadood, Research Scholar, Dr.Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Science, University of Karachi, Karachi-75720, Pakistan. Email:[email protected]
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