Hi,<br>please I'm having a problem while running a minimisation.<br><br>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 settled".<br>
I looked at the pdb file and found that many water residues have the same number because above residue 9999, it restarts to count residue 0, 1, etc...<br><br>I prepared the same system but I generated .gro files instead of .pdb & started my minimization. But did't encounter the same problem.<br>
I looked at the gro file & here, it's the atomic number that can't be above 99999.<br><br>So did anyone encounter this problem before, & if yes, please do you have a solution to propose?<br><br>Thanks<br><br>
Carla<br><br>