[gmx-users] Solvation causes failure of GROMPP preprocessing for Conjugate Gradients minimization?
mberj at bionmr.com
Mon Jul 12 22:07:27 CEST 2004
Thanks a lot, David! This ("replace -DFLEX_SPC by -DFLEXIBLE") helped.
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
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