CCL: Dynamics error
- From: "Fiona Case" <fhcase^hotmail.com>
- Subject: CCL: Dynamics error
- Date: Wed, 16 Nov 2005 20:58:15 -0500
Sent to CCL by: "Fiona Case" [fhcase[a]hotmail.com]
Hi Ramesh,
Take a look at your starting structure. This error message is telling
you
that there is a huge difference in energy (like the amount of energy in
a
bomb) in one step of the dynamics. Your structure probably contains
atoms
that are on top of each other - or some other serious problem. You
night try
running a few steps of minimization before starting dynamics. But,
check
your starting structure first.
Fiona
----Original Message Follows----
From: "ramesh r ramesh_ass%%yahoo.co.in"
<owner-chemistry*o*ccl.net>
Reply-To: "CCL Subscribers" <chemistry*o*ccl.net>
To: "Case, Fiona " <fhcase*o*hotmail.com>
Subject: CCL: Dynamics error
Date: Tue, 15 Nov 2005 15:16:48 -0500
Sent to CCL by: ramesh r [ramesh_ass- -yahoo.co.in]
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dear all,
I am getting an error when i ran Dynamics using InsightII/Discover.
ERROR:
"error: dynamics: energy difference between sucessive steps in
dynamics is
greater than the user defined variable DEVIATION, 10000.000 invoked
from
within"
I increased the deviation in from 5000.00 to 10000.00 upto 20000.00,
still
same error.
do somebody help me out,
thanks in advance
regards
sincerely,
ramesh
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<DIV>dear all,</DIV>
<DIV>I am getting an error when i ran Dynamics using
InsightII/Discover. </DIV>
<DIV>ERROR:</DIV>
<DIV>"error: dynamics: energy difference between sucessive
steps in dynamics
is greater than the user defined variable DEVIATION, 10000.000 invoked
from
within" </DIV>
<DIV> </DIV>
<DIV>I increased the deviation in from 5000.00 to 10000.00 upto
20000.00,
still same error.</DIV>
<DIV> </DIV>
<DIV>do somebody help me out,</DIV>
<DIV> </DIV>
<DIV>thanks in advance</DIV>
<DIV> </DIV>
<DIV>regards </DIV>
<DIV>sincerely,</DIV>
<DIV>ramesh</DIV><p>
<hr size=1>
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