Hi all,
I need to see the effect of additives in electrolytes using Raman spectra. I am using NAMD to molecular dynamics simulations. Can anyone help me in with some tutorial or available input file to perform Raman Spectrum simulations in NAMD.
Thanks.
Hi Amreen,
I am not sure about the Raman spectra but if you want to calculate the Spectra of the molecule you can use the following method and script.
https://github.com/LePingKYXK/Velocity-ACF.
Regards,
Aashish
Hi Aashish,
I looked into the documentation of VACF code. It do perform the analysis of bend and stretch-modes. But is it well interfaced with NAMD? Can we use NAMD trajectory files in this code?
You only need coordinate(xyz) of your molecule. So after the NAMD run you can extract your coordinate and then run the code.
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