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Re: [ESPResSo] PSAW
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo] PSAW |
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Date: |
Fri, 29 Oct 2010 16:16:53 +0200 |
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User-agent: |
KMail/1.10.3 (Linux/2.6.27.48-0.3-default; KDE/4.1.3; x86_64; ; ) |
Hi!
Looks like there is a bug in the polymer command; if an angle is specified,
only the SAW works, since if a position is rejected due to constraints or
overlap, the bond will be overstretched for PSAW and RW. The bug is around
line 552, compare the correct angle-free implementation right below.
Axel
On Friday 29 October 2010 04:20:04 you wrote:
> Hi, I attached the code below. I might have figured out the problem already
> though. When I use the polymer command without angle feature it seems to
> work normally but with angle I receive weird results like i explained in
> previous emails. So, my guess is that RW doesn't work with angle feature in
> polymer command. Just wanted to check if I'm correct or it's something
> else.
--
JP Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany