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Re: [ESPResSo-users] Lennard-Jones interaction in NaCl tutorial


From: Marcello Sega
Subject: Re: [ESPResSo-users] Lennard-Jones interaction in NaCl tutorial
Date: Tue, 3 Mar 2015 14:37:40 +0100

Hi,

it's

#define LENNARD_JONES

and not

#define LENNARD-JONES

This could be the origin of the problem.

Cheers,

M.


On Tue, Mar 3, 2015 at 2:34 PM, Paul Peterson
<address@hidden> wrote:
> Hi everybody,
>
> I'm new to ESPResSO - and quite new to Linux.
> I'm trying to run the "first simulation script" (pages 16 and following of
> the User's Guide) for the NaCl crystal and I get:
>
> excessive parameter/unknown interaction type "lennard-jones" in parsing non
> bonded interaction
>     while executing
> "inter 0 0 lennard-jones $eps $sig $cut $shift 0"
>
> Sounds like I didn't activate a required feature?
> But myconfig.hpp reads:
>
> #define ELECTROSTATICS
> #define LENNARD-JONES
>
> So, what's missing, if anything?
>
> Thanks,
>
> Paul



-- 
Institut f├╝r Computergest├╝tzte Biologische Chemie
University of Vienna
PGP public key on MIT server http://goo.gl/zlIZix



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