[gmx-developers] Bugs in edsam.c, GMX 3.3.x

[Benjamin Bouvier]

Hi,

I've found two bugs in the Essential Dynamics / Conformational Flooding 
module of Gromacs, versions 3.3 and 3.3.1 (file src/mdlib/edsam.c).
Here goes:

- Jobs using an edi file created with make_edi -ori crash at mdrun startup.
Fix: invert lines 811 and 812 of edsam.c:
> 811  init_flood(edi,ir->delta_t);
> 812  edi->local=init_local();
becomes:
> 811  edi->local=init_local();
> 812  init_flood(edi,ir->delta_t);

- Jobs using an edi file created with -flood crash at the end of the 
simulation (other make_edi options might have the same result).
Fix: add the following lines in edsam.c:
> before line 310: if (local->do_edsam != NULL)
> before line 311: if (local->do_radcon != NULL)

Cheers,

-- 
Benjamin BOUVIER, PhD
---------------------
Theoretical and Computational Biophysics Department
Max Planck Institute for Biophysical Chemistry
Am Fassberg 11
D-37077 Goettingen, Germany
Tel:     +49/551/201-2320
Fax:     +49/551/201-2302
Email:   benjamin.bouvier[at-no-spam]mpi-bpc.mpg.de
http://www.mpibpc.mpg.de/groups/grubmueller/start/people/bbouvie