Re: [gmx-users] Regarding error during genion step before energy minimization

2011-03-11 Thread Justin A. Lemkul
Meenakshi wrote: Hi, I am doing MD simulation of protein-ligand system using G53a6 as forcefield. I got the ligand.itp file for ffG53a6 from the ATB (Automated Topology Builder) server. I included the ligand.itp in the .top file, generated an octahedron solvation box, solvated it and did th

[gmx-users] Regarding error during genion step before energy minimization

2011-03-11 Thread Meenakshi
Hi, I am doing MD simulation of protein-ligand system using G53a6 as forcefield. I got the ligand.itp file for ffG53a6 from the ATB (Automated Topology Builder) server. I included the ligand.itp in the .top file, generated an octahedron solvation box, solvated it and did the grompp step before