Table IV seems to be about comparing different programs implementing the
same potential function on a given molecule, showing they are
functionally identical.
Bill
On 2/13/17 11:02 PM, Bill Ross wrote:
> I believe that you are comparing single-point energies (sum of energies
> of bonds in a relaxed molecule of Ala Ala Ala) to the energy it would
> take to rip one instance of the bond apart.
>
> Bill
>
> On 2/13/17 10:47 PM, Eugene Cha wrote:
>> I'm a little confused as to the meaning of the energy term that is produced
>> by sander
>>
>> http://www.rosswalker.co.uk/papers/Int_J_Quant_Chem_2009_109_15_3767-3772_Chamber.pdf
>>
>> For example in this paper in Table 4 the bond energy is expressed as 1.34
>> kcal/mol, but, for example the dissociation bond energy of a single C-C
>> bond is 83 kcal/mol. The paper indicates that the values are the difference
>> between the PSF and COR files. I'm confused as to what that indicates.
>>
>> I've read through the manual and googled as much as I could, but I would
>> really appreciate some help.
>>
>> Thank you
>>
>>
>> Eugene
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Received on Mon Feb 13 2017 - 23:30:03 PST
