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Molekel - Message forums

Molekel 5.x request

Submitted by Lee Richter; posted on Saturday, April 28, 2007

Not sure this is the right place to post a request but... I have been a 'religous' user of Molekel 4.3 for visualization of vibrations from Gaussian calculations. In general, I find it superior to Molden and Agui for that specific function. I'd like to suggest/request improvements in the new Molekel (tis way cool) with regard to this aspect of the program (which seem to not of caught up to it's older brother) Please include both the vibration number and the IR intensity in the vibration choice list (along with th frequency and symmetry). Please 'leave' the arrows displayed on when the animation is stopped Thanks very much -Lee

Re: Molekel 5.x request

Submitted by Ugo Varetto; posted on Friday, June 08, 2007

Hi, thanks for the feedback; in future versions it will be possible to pause the animation and see the arrows when the animation is paused; this can actually be done today by disabling animation into the animation dialog but we definitely need a pause button. Also note that the display of arrows in Molekel 4.3 is wrong because arrows always point in the same direction so if you take a snapshot chances are that the atom is actually moving in the direction opposite to the one shown by the arrow. It should be easy to add vibration number and IR intensity...will check.

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