On Sat, Nov 09, 2013, Fabrício Bracht wrote:
>
> &cntrl
> icfe = 1, ifsc = 1, clambda = 0.01592,
> noshakemask = '', scmask = ':1', idecomp = 0,
^^^^^^^^^^^^^
> ifqnt=1, nmropt = 0,
> /
> &qmmm
> qmmask=':1',
^^^^^^^^^^^^^
> /
I don't think you can have the same atoms simultaneously be soft-core and
quantum. If you want to estimate the free energy of making a quantum atom
disappear, first to the TI transformation between QM and MM (where the atoms
are present in both end states), then do an MM soft-core calculation to remove
the atom; finally add the two legs together.
Sorry if I failed to realize this was what you are trying in the earlier post.
...dac
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Received on Sun Nov 10 2013 - 13:30:02 PST
