[gmx-users] Question about 'mdrun -nosum'

Dear all, i have a small question regarding the '-nosum' option of 'mdrun'. The manual states: For a global thermostat and/or barostat the temperature and/or pressure will also only be updated every nstlist steps. With this option the energy file will not contain averages and fluctuations over

Re: [gmx-users] Question about 'mdrun -nosum'

I think the same way as you. They do bring in errors but this is acceptable in normal MD because we already have lots of approximations. BTW, -sum has been dropped from 4.5, in other words, Gromacs won't calculate global Energy every step by default now. dawei On Fri, Dec 14, 2012 at 9:46 AM,

Re: [gmx-users] Question about 'mdrun -nosum'

On Fri, Dec 14, 2012 at 3:46 PM, Thomas Schlesier schl...@uni-mainz.dewrote: Dear all, i have a small question regarding the '-nosum' option of 'mdrun'. The manual states: For a global thermostat and/or barostat the temperature and/or pressure will also only be updated every nstlist steps.