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 Thu Jul 28 2011 - 15:30:03 PDT
