Re: [Jmol-users] write coords XYZ

[Bob H. <ha...@st...>]

just select the models you want to write.

select 1.1
write coord XYZ "model1.xyz"
select 1.2
write coord XYZ "model2.xyz"

etc.

Sebastian Schwieger wrote:

>Dear jmol team,
>
>I was trying to write xyz coordinates of a specific frame from an
>optimization done with gaussian.
>Using "write coords XYZ Filename" I end up with an xyz file that
>contains all optimization steps in one structure (14820 atoms,
>corresponding to 380 different structures in the optimization). Can I
>specify the step number of the optimization that I want to export to
>xyz? Are there other ways to extract the coordinates?
>
>Thanks for your help,
>
>Sebastian
>  
>
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-- 
Robert M. Hanson
Professor 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