[gmx-users] System heating up during MD run? (Implicit solvent)

I've been having problems getting implicit solvent systems (which are probably fairly experiment still in gromacs) to work correctly. I've been modelling a protein of about 11000 atoms with hydrogens in a 2 ns simulation. By the end of the simulation, the temperature has risen from 300 K to 496

Re: [gmx-users] System heating up during MD run? (Implicit solvent)

Hi There has been a number of reports lately about ill-behaving simulations using implicit solvent. I'm currently trying to investigate the cause of this, as such simulations used to work very nice in our hands. In the meantime I would advice to use implicit solvent with caution. Thanks /Per

Re: [gmx-users] System heating up during MD run? (Implicit solvent)

I would also add that the settings provided below probably produce severe cutoff artifacts. In my experience, the only stable settings are those of the all-vs-all kernel (with infinite cutoffs). -Justin Per Larsson wrote: Hi There has been a number of reports lately about ill-behaving