You should be able to use any molecular mechanics energies for MMPBSA,
it will only change your MM term .. Just make sure that the hard-coded
radii assignment within PBSA works correctly ... I've seen problems when
the hard-coded assignment does not recognize newer atom types .. But
we've never run with ff14SB till now, so I don't know if such problems
occur or not.
Best wishes
Vlad
On 10/20/2015 01:54 PM, Abelak, Kavin wrote:
> Hi,
>
> I have a question related to the MM/PBSA / GBSA tutorial.
>
> I could not find the info so apologies if this is obvious. Is it strictly necessary to use the leap.ff99 forcefield when running those simulations? Or will they also work with ff14SB?
>
> Just to be clear, I am not looking to reproduce the results in the tutorial, but to run my own calculations.
>
> Many thanks,
> Kavin
>
>
>
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--
Dr. Vlad Cojocaru
Computational Structural Biology Laboratory
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/43241/cojocaru
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Received on Tue Oct 20 2015 - 05:30:03 PDT
