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Re: [ESPResSo] Problems with lennard-jones and lj-gen commands


From: Nadezhda Gribova
Subject: Re: [ESPResSo] Problems with lennard-jones and lj-gen commands
Date: Tue, 16 Mar 2010 21:27:30 +0100

Hi, Nazar,

there is a misprint in the User´s guide.
There is no 4 in front of epsilon in generic LJ, so b1 and b2 should be 4.

Greetings,
Nadya

2010/3/16 Nazar Ileri <address@hidden>:
> Dear all,
>
> I am getting different results using exactly the same system but changing
> the way of defining lennard-jones interaction.
>
> To clarify, I used two copies of sample script "lj_liquid.tcl". For the
> second script, just changed the interaction command:
>
> "inter 0 0 lennard-jones $lj1_eps $lj1_sig $lj1_cut $lj1_shift $off"
>
>  to
>
> "inter 0 0 lj-gen $lj1_eps $lj1_sig $lj1_cut $lj1_shift $off  $e1 $e2 $b1
> $b2".
>
> All parameters are kept the same, i.e.,
>
> lj1_eps=1.0,
> lj1_sig=1.0,
> lj1_cut=1.12246,
> off=0,
> e1=12,
> e2=6,
> b2=b1=1,
> and lj1_shift is calculated by [calc lj_shift $lj1_sig $lj1_cut].
>
> After running the scripts for 1000 time steps I have had different particle
> configurations. Attached please find a plot showing non-bonded energies for
> the two cases. It seems like there is an off-set (the energy output of
> regular lennard-jones is slightly higher than the generic lennard-jones).
> Any ideas on the problem?
>
> Thanks in advance,
>
> nazar
>
> PS: I am using version 2.1.2j.
>
>
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>
>



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