[gmx-users] g_rms on CA atoms only, with and without mass weighting -nomw

Jan Domanski jandom at gmail.com
Thu Jul 5 03:46:29 CEST 2012

On 07/04/2012 08:34 PM, Mark Abraham wrote:
> On 5/07/2012 10:11 AM, Jan Domanski wrote:
>> (BTW, the g_rms -h mentions something about a '-debug flag' but it
>> seems not to be working.)
> See manual D.1 - the -debug flag takes an argument.
Ah, I see... yes, sorry.

> This is expected. See
> http://www.gromacs.org/Documentation/Floating_Point_Arithmetic. Mass
> weighting changes the manner in which round-off error accumulates.
> Double precision is less affected by this. Your g_rms is single
> precision, and apparently MDAnalysis is double.

Alright, thanks!


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