[gmx-users] multiple pull groups

[David L. Bostick]

Hi Doug,

I did the same thing to get multiple pull groups working.  I also found and
fixed a problem I encountered when trying to use absolute coordinates
instead of a
reference group.  I suggest we both submit our bugfixes to the developer
list.  However, I first want to make sure the multiple pull groups also
works in paralell so that if there are problems in this area, they are also
brought to the developers' attention.

David



On Mon, 1 Nov 2004, Douglas Ridgway wrote:

>
> Hi,
>
> I think that this has been reported before, but multiple pull groups don't
> seem to be recognized in 3.2.1. The patch below seems to fix this.
> However, I worry about the fact that not many other people seem to be
> using multiple pull groups. Does anyone know of other issues to be
> concerned about?
>
> Thanks,
>
> doug.
>
>
> --- gromacs-3.2.1/src/mdlib/pullio.c	Mon Oct 25 11:53:09 2004
> +++ gromacs-3.2.1/src/mdlib/pullio.c	Mon Oct 25 11:53:33 2004
> @@ -298,7 +298,7 @@
>    if (!strcmp(grpbuf[0],""))
>      fatal_error(0,"Need to specify at least group_1.");
>    pull->ngrp = 1;
> -  while (i<MAX_PULL_GROUPS && strcmp(grpbuf[pull->ngrp],""))
> +  while (pull->ngrp<MAX_PULL_GROUPS && strcmp(grpbuf[pull->ngrp],""))
>      pull->ngrp++;
>
>    fprintf(stderr,"Using %d pull groups\n",pull->ngrp);
>
>
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