simulation software for small molecules, liquids

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Hi all,

i'd like to hear some experiences you folks had on this theme. I wanna by a program for that. Just googling for comparison doesn't bring me satisfactory information.

Thx...

asked Sep 04 '13 at 00:45

fid
139

Could you be a little mode specific about the type of "simulation" that you want to do. Are you wanting to do a spin system simulation including 2nd order effects? Or are you wanting a spectrum prediction program? - Kirk Marat (Sep 04 '13 at 07:41)

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0	I guess spinevolution and/or simpson will do it... Depends on what you want to simulate link answered Sep 11 '13 at 22:10 Paul 1

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I cannot push PERCH program enough. I have been beta and gamma testing it over a decade ago, and now it has been in even Bruker accepted stage for long. Latest version can even do compltete spectral simulation, iteration, 2D analysis and alike based on the molecular information.

You can get more info from: http://new.perchsolutions.com/index.php?id=56

Even if it is commercial program, and Bruker is selling it, it can be used for educational purposes and academic use for free. Check the details on the http://new.perchsolutions.com/index.php?id=5

Esa

link

answered Oct 07 '13 at 01:11

ehaapani
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software ×34
simulation ×9
liquids ×2
molecules ×1
small ×1

Asked: Sep 04 '13 at 00:45

Seen: 4,016 times

Last updated: Oct 07 '13 at 01:11

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