[gmx-users] BUG!!! AFM pulling/Constraint
Mark.Abraham at anu.edu.au
Thu May 24 16:10:16 CEST 2007
Jiang ran wrote:
> Hello Everybody,
> I just red the email of mister Semen and I indeed found a bug in the
> pull code. I allready checked it together with my professor and
> could duplicate both error and prove solution.
> In the code md.c in the funtion :
> The integer parameter is step incorrect incase of continuation of
> the run, step has to be equal to step_rel instead of step. Otherwise
> the following equation in pull.c is not correct:
> In do_afm();
> pull->grp[i].spring[m] = pull->grp[i].AfmInit[m] +
> pull->ref.x_unc[m] +
> As pull->grp[i].AfmInit[m] is reset, step isn't. In case of
> resubmitting the occurring error scales with rate and the length of
> the run. The same error in the constraint part in pull.c.
> I reported the bug at:
OK that looks useful, please submit a bugzilla (link from GROMACS
homepage) so the development crew know where to find it when they have
time to fix it.
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