[gmx-users] Solvation causes failure of GROMPP preprocessing for Conjugate Gradients minimization?

[Mark Berjanskii]

Thanks a lot, David! This ("replace -DFLEX_SPC by -DFLEXIBLE") helped. 


Mark



On Mon, 2004-07-12 at 13:46, David wrote:
> On Mon, 2004-07-12 at 21:21, Mark Berjanskii wrote:
> > Dear Gromacs users, 
> > 
> > Has anybody run into and found solution for a problem like the
> > following? 
> > 
> > When I try to pre-process input files for Conjugate Gradients
> > minimization of my protein in a box of water, grompp gives the following
> > error
> > 
> > 
> > ERROR: can not do Conjugate Gradients with constraints (12216)
> > There was 1 warning
> > Fatal error: There was 1 error
> > 
> 
> do you have dummies?
> 
> you may want to replace -DFLEX_SPC by -DFLEXIBLE
>