Re: [ESPResSo] ELC Method

[Axel Arnold]

Am Mittwoch, 7. Oktober 2009 23:33 schrieb Salvador Herrera Velarde:
> Hi,
>
>  I am trying to run some simulations using the ELC method =>  inter coulomb
> elc 1e-4 5 but I got the next message:
> expect: inter coulomb <bjerrum>
> while executing
> "inter coulomb elc 1e-4 5 "
>
> Then I tried with:  => inter coulomb 1.55 elc 1e-4 5
> But again, I got a message:
> do not know coulomb method "elc": coulomb switched off
>     while executing
> "inter coulomb 1.55 elc 1e-4 5 "
>
> My script works fine with P3M and MMM2D methods, but I don't know why it is
> no working for elc. Am I defining in the wrong way the elc method?
> Should I set up both the P3M and elc method for the same script
> (simulation) ?

Yes, you first need to switch on P3M as usual, and then the ELC extension, so

inter coulomb 1.0 p3m ..............
inter coulomb elc ............

Cheers,
Axel

-- 
Dr. Axel Arnold 
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575