[AMBER] Testing the titratable group definition CpHMD

From: Arjun Sharma <arjunsharma83.gmail.com>
Date: Tue, 21 Jul 2015 10:22:55 -0500

Dear Jason,

Under the Testing the titratable group definitions section (AMBER 14 manual, page 402)
 # Cysteine
     refene1 = _ReferenceEnergy(igb2=77.4666763, igb5=76.2588331, igb8=71.5804519)
     refene1.solvent_energies(igb2=77.6041407, igb5=76.2827217)
 What exactly is difference between two values of igb2 in refene1 and refene1.solvent_energies lines above ? I understand that the reference energy calculated from TI is used here, but I donít understand, why are there two reference energy values with a small difference ?
Thanks,
Arsh
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Received on Tue Jul 21 2015 - 08:30:02 PDT
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