[gmx-developers] pulling more groups

[Michael Brunsteiner]

dear all,

I found that using the pull algorithm in
gmx-3.2 with more than one group does not work. 
This was also mentioned in two recent mails in
the users-list. I looked at the code.in pullio.c where
I found the following snippet:

  pull->ngrp = 1;
  while (i<MAX_PULL_GROUPS && strcmp(grpbuf[pull->ngrp],""))
    pull->ngrp++;

... meaning the number of pull groups can never be larger
than one. I changed the code to:

  pull->ngrp = 1;
  while (pull->ngrp<MAX_PULL_GROUPS && strcmp(grpbuf[pull->ngrp],""))
    pull->ngrp++;

compiled and tested (not thoroughly!), seems to work for me.

if this has already been changed in 3.2.1 I apologize
for taking your time.

talking about changes: It'd be great if somebody
could update http://www.gromacs.org/features/revisions.php
to include the changes in versions 3.2 and 3.2.1

cheers,
Michael



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