Ah, the infamous "GB with extra points" conundrum. I think that the igb=6
exception is quite reasonable, and something we can do by Amber18.
On Fri, Feb 16, 2018 at 8:44 AM, Lee-Ping Wang <leeping.ucdavis.edu> wrote:
> Hi there,
>
> I tried to use the sander API to calculate the energy of some TIP4P water
> molecules in the gas phase. The error message I got was “Cannot use igb>0
> with extra-point force fields".
>
> I think that error is reasonable because generalized Born models may not
> support off-center charges. However, igb = 6 is actually a gas-phase
> simulation where evaluating point charge interactions should be
> straightforward. Could this be fixed simply by modifying the sanity check
> in the source code?
>
> Thanks,
>
> - Lee-Ping
>
>
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Received on Fri Feb 16 2018 - 07:30:02 PST
