A script converting Molpro output file to NMD format file

[zhaiyusci]

I find NMWiz very useful in the visualization of vibrations of small molecules, too. I use Molpro in my researches and I write a script to convert the Molpro output to NMD file, which is used in NMWiz. I write the script in python.

I am not sure whether in the future NMWiz can read Molpro output directly...But at least this script can be useful. The order of the normal modes is first vibrations of imaginary frequencies (if there are any) then vibrations of low frequencies and finally other vibrations and all the vibrations are numbered starting from zero.

Best wishes.
Yu

[jamesmkrieger]

Hi Yu,

Thanks very much for sharing this with us. I'm not sure whether it makes sense to combine it into NMWiz or not. I'll let you know once I've looked at it more carefully. It may also be a useful addition to ProDy (https://github.com/prody/ProDy).

Best wishes
James

[jamesmkrieger]

Hi Yu,

As this is a python script, I don't think it makes sense to include it in nmwiz directly, but prody could be a good venue for it.

I still haven't had a chance to look at it though.

Best wishes
James