On Thu, Oct 15, 2015 at 8:17 AM, Conor Parks <coparks2012.gmail.com> wrote:
> Now I am curious, Dac. Why would the answer change if restraints are present? Are you referring to constraints as in settle or shake? In my view, these should not change the energy.
He means restraints like positional, bond, angle, torsion, etc. These
do in fact change the energy of a system - you're adding energy to
restrict movement of something.
-Dan
>
> Sent from my iPhone
>
>> On Oct 15, 2015, at 8:42 AM, David A Case <dacase.scarletmail.rutgers.edu> wrote:
>>
>>> On Thu, Oct 15, 2015, Yip Yew Mun wrote:
>>>
>>>> From the md output file, I see these terms:
>>>
>>> BOND
>>> ANGLE
>>> DIHED
>>> 1-4 NB
>>> 1-4 EEL
>>> VDWAALS
>>> EELEC
>>> EGB
>>>
>>> Which of these terms do I add up to get the value of EPtot?
>>
>> All of them. [Did you try this? You'll have (or should have) much
>> more confidence in an answer you get for yourself than one you read on
>> a mailing list. Also, the answer is somewhat different if you have
>> restraints. So, try some simple calculations to convince yourself you
>> understand what is going on.]
>>
>> ...dac
>>
>>
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Received on Thu Oct 15 2015 - 08:00:02 PDT
