Re: [gmx-users] pdb & gro files

On 6/03/2010 1:19 AM, Carla Jamous wrote: Hi, please I'm having a problem while running a minimisation. I prepared my system with pdb2gmx and generated .pdb files. From the last pdb file, I did grompp & generated the tpr file that I used to start my minimization. At the 46th step, I encountered

Re: [gmx-users] pdb & gro files

I don't think the atom number is the problem. I also have systems with more than 9 atoms, and in the gro file the atom number after 9 is reset to 0, but that was never a problem for the simulations. I would check the parameters again, but I don't have a more exact answer to your problem. 2

[gmx-users] pdb & gro files

Hi, please I'm having a problem while running a minimisation. I prepared my system with pdb2gmx and generated .pdb files. From the last pdb file, I did grompp & generated the tpr file that I used to start my minimization. At the 46th step, I encountered the problem:"water molecule cannot be settle