Re: [gmx-users] -rerun with energygrps

gmx check output below, not sure it's what you wanted to see...   gmx check -s1 prod.tpr -s2 rerun_bulk.tpr Note: When comparing run input files, default tolerances are reduced. Reading file prod.tpr, VERSION 2018 (single precision) Reading file rerun_bulk.tpr, VERSION 2018 (single precision)

Re: [gmx-users] -rerun with energygrps

This is 2018, I will compare later. The issue is mostly sort of solved, as I just moved all of electrostatics to 'cut-off' with a large radius for the rerun. I first thought it was because the system was not neutral (ion + water without the counterion, so it refused to report the PME part),

Re: [gmx-users] -rerun with energygrps

Hi, What version is this? What does gmx compare report amwhen comparing the two tpr files? Mark On Mon, Apr 9, 2018, 22:54 Alex wrote: > Hi all, > > Something funny is happening. I have a very simple system: an ion in bulk > TIP4P water running under OPLS-AA. mdp excerpt

[gmx-users] -rerun with energygrps

Hi all, Something funny is happening. I have a very simple system: an ion in bulk TIP4P water running under OPLS-AA. mdp excerpt below: nstlist = 20 pbc = xyz periodic_molecules = yes ns_type = grid rlist = 1.0 coulombtype = pme