Thanks for all the answers. But I am still not sure of the following:
1) Does EELEC include the whole Ewald energy of the system, that is
including 1-2, 1-3 and 1-4 interactions?
2) Is 1-4EEL the negative of the 1-4 interactions, not including 1-2 and 1-3?
But is the 2 points above are correct, how do you get the total
electrostatic energy? Adding EELEC and 1-4EEL will give the total
electrostatic, including 1-2 and 1-3, but not 1-4 interactions, when
all that we want is total without 1-2, 1-3 and 1-4, right? Or am I
missing something?
Thanks for your help,
Ignacio
On Thu, Jul 28, 2011 at 6:15 PM, David Case <dacase.rci.rutgers.edu> wrote:
> On Jul 28, 2011, at 1:48 PM, "Ignacio J. General" <ijgeneral.gmail.com> wrote:
>
>>
>>
>> So EELEC and 1-4EEL are incompatible! Consequently, if we do
>> EELEC + 1-4EEL, we don't get the total electrostatic energy of the
>> system.
>>
>> This could not be a problem, depending on what you are calculating. In
>> particular, if you do charge TI, DV/DL is obtained from (EELEC +
>> 1-4EEL), so you may have big problems here...
>>
>
> The code does remove all fixed-fixed bonded terms, but it would be easy to just skip that step.
> None of this should affect dv/dl calculations, unless you are perturbing atoms that are in the belly, or if the belly is different in the V0 and V1 states. But if you plan to do TI with belly, doing some experiments where no bonded terms are removed may be helpful.
>
> ....dac
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Received on Fri Jul 29 2011 - 07:30:03 PDT
