[gmx-users] Re: flexible water, pos. res. and cg

[Alan Wilter Sousa da Silva]

Hi!

I did the test what you Dr. van der Spoel said and cg work fine with flex
and pos. re.  However I got two more doubts:

1-To run cg you must set constraints=none. Would be better having no
constraints set with steep and l-bfgs?

2- Running l-bfgs with constraints=all-bonds I got NO warning about
lincs_iter (usully set to 1), as I have when using steep, like:
WARNING...
For minimization with LINCS constraints, lincs_iter should be 4 to 8.

So?

Cheers,
Alan

On Fri, 17 Dec 2004, Alan Wilter Sousa da Silva wrote:

>
> Hi List!
>
> Does conjugate gradient work with flex water and pos. res.?
>
> Many thanks in advance.
>
> Happy Holidays,
> Alan
>

-- 
--------------------------
Alan Wilter Sousa da Silva
--------------------------
D.Sc. - IBCCF/UFRJ
Projeto BioPAUA - HP/LNCC
Petrópolis (RJ), Brasil
www.lncc.br/~alan