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Re: [ESPResSo] ELC Method
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] ELC Method |
Date: |
Thu, 8 Oct 2009 09:53:37 +0200 |
User-agent: |
KMail/1.9.4 |
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