[gmx-users] Need help with fix for multiple pull groups
YOLANDA SMALL
yas102 at psu.edu
Tue Oct 11 17:06:58 CEST 2005
Hello All,
I am trying to constrain the distance between part of a protein and a ligand, in
other words, constraints between two groups. I had a problem with the second
pull group not being recognized during the trajectory run and I found a posting
on the developer list that specifies the following fix in the pullio.c code:
/gromacs3.2.1/scr/mdlib/pullio.c
> @@ -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);
I would like some confirmation before I proceed. After I edit the pullio.c with
the suggested fix, what do I do next?
Thanks,
Yolanda
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