Re: [gmx-users] Charge on the protein

You're modelling a real physical system. You've chosen some ionization states, perhaps implicitly. Do those make sense for what you are modelling? Does a charged system make sense for what you are modelling? Mark On Fri, Jan 25, 2013 at 10:07 AM, wrote: > Hello > > while executing grompp follow

[gmx-users] Charge on the protein

Hello while executing grompp following message is seen although the .tpr file is generated System has non-zero total charge: -3.00 Total charge should normally be an integer I have used AMBER99SB as the force field to prep the topology to run implicit solvent simulation. How relevant