[gmx-users] cg warning

[Nuno R. L. Ferreira]

On Tuesday 08 June 2004 06:02 pm, Derrick Guang Yuh Lee wrote:
> dear nuno
>
> when i run a energy minimization w/ "integrator = cg" and "constraints =
> none", i get "potential energy = nan".
>
> but when i run it with "integrator = steep" first, and then cg (all with
> contraints = none), it'll work fine. unfortunately, when i run that with
> "contraints = all-bonds", i get the original error about cg not
> implemented, again. i'm thinking it's probably my em.mdp file, which is
> this:
>
> title 		= energy minimization
> cpp 		= /lib/cpp
> define 		= -DFLEX_SPC
> constraints 	= all-bonds
> integrator 	= cg
> nsteps 		= 500000
> ;
> ;  Energy minimizing stuff
> ;
> emtol 		= 5000
> emstep 		= 0.01
> nstcgsteep	= 5000

Also this emtol is a bit to high.  But I think this is not the souce of your 
problem.
Regards

-- 
**********************************************
Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica 
Departamento Química
Universidade de Coimbra
Portugal
www.biolchem.qui.uc.pt
**********************************************
"Do not worry about your difficulties in maths.
 I can assure you that mine are still greater."
                                   emc2