[gmx-users] Iterative Boltzman Inversion

[Salman Zarrini]

Hi Maryam,

If I am not wrong, VOTCA-CSG (http://www.votca.org) is the package that
might help you. It parameterizes course-grained potentials based on
structural properties of the system using different approaches including
the iterative Boltzman Inversion (iBI). All the GROMACS files can be
handled by VOTCA-CSG.

Regards,
Salman


On Fri, Nov 1, 2019 at 7:31 PM Maryam Sadeghi <maryam.sadeghi.90 at gmail.com>
wrote:

> Dear All,
>
> I was wondering if there are any codes in GROMACS for doing Iterative
> Boltzman Inversion to reproduce the target pair distribution functions for
> a MARTINI coarse grained structure given by atomistic simulations?
>
> Best
> Maryam
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