Dear all,
Is there any possibility to simulate in Amber with a potential that is a mixture of pure MM and QM/MM (i.e. of the type
E = (1-k) E_MM + k E_QM/MM
where k is an adjustable parameter (like lambda in standard free-energy perturbations),
so that you can do free-energy perturbations along this parameter, going from MM to QM/MM.
Such a potential is employed in Warshel's paradynamics approach (J Phys Chem B 115 (2011) 7950), which is one of the most promising ways to include high-level QM in free-energy predictions with a MM reference potential and a minimum of QM calculations.
I do not find such an approach in the manual, but I suppose it is simple to implement for somebody acquainted with with the QM/MM code.
Can somebody help us with such an implementation or suggest how it should be done?
Best Regards,
Ulf
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Received on Mon Feb 22 2016 - 07:00:03 PST
