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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 |
User-agent: |
KMail/1.10.3 (Linux/2.6.27.45-0.1-default; KDE/4.1.3; x86_64; ; ) |
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, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany