[AMBER] Comparing dihedral energy curves

From: Lekpa Duukori <duukori.gmail.com>
Date: Mon, 26 Apr 2010 10:34:24 -0600

Hi all,

I want to compare (QM vs MM) dihedral energy curves for a carbohydrate
(glycam) link to amber parameters but I am not entirely sure how to proceed.

During the QM calculations do I remove all other rotations around this bond,
eg * OS CG * R (OS and CG being the linking bond in this case) in the say
Gaussian input file?
Same question about MM calculation. Also for MM do I divide the energy
differences (Vn) by the number of rotations about that bond before comparing
? I guess this should depend on if other rotations are removed.

Thanks for your time.

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Received on Mon Apr 26 2010 - 10:00:04 PDT
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