Dear Amber Users
I have three different types of molecules in my simulation box and each
molecules have both Hydrogen bond donor and acceptor. Now I want to
calculate Average Hydrogen bond number between each residue and Hydrogen
bond energies per mole of solution. I went through AmberTool manual and I
found information for Hydrogen bond number but I didn't found any helpful
information about calculation of Hydrogen bond energies.
Is any indirect way to calculate Hydrogen bond energies by using ptraj or
ccptraj ?
If anyone calculated Hydrogen bond energy earlier, please share procedure
to how to calculate Hydrogen bond energy or any code available for this
please share.
Thank you in advance for giving me your valuable time.
Regards
Rahman
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Received on Thu May 08 2014 - 11:30:04 PDT
