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Re: [ESPResSo] IMPORTANT NOTICE


From: Axel Arnold
Subject: Re: [ESPResSo] IMPORTANT NOTICE
Date: Tue, 20 Apr 2010 18:58:46 +0200
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On Monday 19 April 2010 18:33:23 Marek Maly wrote:
> Dear all,
>
> it seems that actual version  "2.1.5c" has problem when one uses "Generic
> Lennard-Jones interaction"
> with negative values of e1, e2. If either e1 or e2 is <0 it gets trapped
> inside integration routine.
>
> Can someone else also test it an eventually confirm/fix this problem ?

Hi,

for some reason, the generic LJ uses a self-written powi-Function that only 
works for exponents >= 0. Just replace all occurences of powi with the 
standard pow function from math.h, then it should work fine.

Axel

-- 
Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany




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