http://chemapps.stolaf.edu/jmol/zip/Jmol.___JmolVersion="14.3.11_2014.12.09";
new feature: Castep reading of .ts files
bug fix: array.add("\t",array) broken 2014.12.04
bug fix: array.split("",true) doesn't handle CSV with new lines in quotes
new feature: MODEL 1 PROPERTY "xxx" @x
-- adds property to model's auxilliaryInfo
-- if x is an array, then these become atom data accessible via %{...}
-- for example:
x = "1\n2\n3\n".lines
model 1 property "mydata" @x
{model=1}.property_n = {*}.label("%{mydata}") // converts to numbers
data "myd @x" // similar, but not model-based
label %{myd}
bug fix: format() function broken
bug fix: SHOW DATA should be cleared when a file is loaded
jmol-14.3.11_2014.12.09.zip
On Wed, Dec 3, 2014 at 10:41 AM, Marco Sacchi <[email protected]>
wrote:
>
>
> Dear all,
>
>
>
> Does anyone know if there is a way to visualize the CASTEP transition
> state search output file (<seedname>.ts) with jmol?
>
>
>
> Interestingly, if I try opening the <seedname>.castep file (associated
> with the TS search) with jmol it looks like all the TS search steps are
> visualized at the same time…
>
>
>
> Thanks!
>
>
>
> Marco
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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