[gmx-users] Solvation causes failure of GROMPP preprocessing for Conjugate Gradients minimization?
spoel at xray.bmc.uu.se
Mon Jul 12 21:46:36 CEST 2004
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
> 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: 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
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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