On Fri, Dec 14, 2012 at 3:46 PM, Thomas Schlesier wrote:
> 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 optio
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, Th
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
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