Re: [gmx-users] Box size error during attempted NPT equilibration

Andrew DeYoung wrote: Hi, I have tried to run a simulation of 1000 SPC/E water molecules. I have a PDB file containing a 10 by 10 by 10 regular array (cube) of water molecules, each separated by approximately 6 Angstroms. I used pdb2gmx to convert the PDB file to GRO and topology, selecting

[gmx-users] Box size error during attempted NPT equilibration

Hi, I have tried to run a simulation of 1000 SPC/E water molecules. I have a PDB file containing a 10 by 10 by 10 regular array (cube) of water molecules, each separated by approximately 6 Angstroms. I used pdb2gmx to convert the PDB file to GRO and topology, selecting the OPLS-AA force field an