Uwe wrote:
> Hmmm, I still don't understand that. So what is missing in this file ?
You just need to display a higher model number.
load samples/gaussian/ch3oh_g94.out;
model 9;
vibration on;
> That's a pity for me, now I have to rework my files. Is there any
> documentation which informations are being parsed by jmol from a
> gaussian.out file ?
I did not work on the GaussianReader.
Source code is in src/org/jmol/adapter/smarter/GaussianReader.java
> Or is there even a simpler format to animate
> vibrations ? The informations I obtain from my MD are only species,
> positions and eigenvectors an -values.
XYZ format supports vibrations.
{elementSymbol} {x} {y} {z} {xVector} {yVector} {zVector}
For an example try
load samples/xyz/cs2.xyz
vibration on
>> Launch the Jmol application
>> Open samples/gaussian/h3oh_g94.out
>> Tools -> AtomSetChooser...
>>
>> A control panel will appear.
>
>
> thanks a lot, sorry for blaming jmol,
No problem at all. There is no documentation and it is not obvious that
this is what one should do.
> I didn't notice that because I
> tried with the wrong files and was used to jmol9...
Jmol v10 was a complete rewrite of jmol, so a number of things changed.
Miguel
-------------------------------------------------------
SF email is sponsored by - The IT Product Guide
Read honest & candid reviews on hundreds of IT Products from real users.
Discover which products truly live up to the hype. Start reading now.
http://ads.osdn.com/?ad_ide95&alloc_id396&op=click
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
