[gmx-developers] another bug in gmx_rmsdist or in nframes_read(status);

Carlo Camilloni carlo.camilloni at gmail.com
Thu Oct 25 16:39:48 CEST 2012

Dear Developers,

i am trying to use gmx_rmsdist -noe and I think there is one more bug, that can be more general,
and a something not clear about equivalent atoms:

first the bug:
it looks like that nframes_read(status) doesn't take into account the -dt flag so the returned number is  always the
same so resulting in the specific case of gmx_rmsdist in wrong averages. This is either a bug in gmx_rmsdit
or a general bug, it depends on what was the expected behaviour of this function.

about the equivalent atoms (option -equiv)
I think that the correct input file is something like

HB 3 SER  HB1 3 SER  HB2
and not
3 SER  HB1 3 SER  HB2

as specified by the -h flag, could you confirm me this?

hope this helps.


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