[gmx-users] RE: grompp with cg

[Marcos Villarreal]

On Thursday 15 December 2005 10:14, Rongliang Wu wrote:
> Hello gmx-users,
>          grompp does have something wierd, i sometimes can perform it
> fairly well, and  i sometimes get the same problem as "ERROR: can not do
> Conjugate Gradients with constraints" while i have set none constraints to
> the EM mdp file.     i still haven't figured out what the problem is. i
> have installed gromacs in two machines(configuration the same but
> hardwares) and one of the machine often succeed(sometimes fail) to run cg
> EM, while the other never succeeded running cg EM. are there any
> constraints to the cg EM except the none-constraint constraint ? Thanks!

water models use SETTLE by default. You have to make them flexible with

define        = -DFLEXIBLE

>
> Regards!
>
> Sincerely,
>
> Rongliang Wu
> State Key Laboratory
> of Polymer Physics and Chemistry
> Center of Molecular Science
> Institute of Chemistry
> Chinese Academy of Sciences
>
>
> 　　　　　　　　　　wurl04 at iccas.ac.cn
> 　　　　　　　　　　2005-12-15

-- 
Grupo de Biofísica
CIQUIBIC-Dpto Química Biológica
Facultad de Ciencias Químicas
Universidad Nacional de Córdoba
Argentina