[gmx-users] How to use LBFGS minimization

[Alessandra Villa]

Hi,

On Thu, Feb 6, 2020 at 10:39 AM Bratin Kumar Das <
177cy500.bratin at nitk.edu.in> wrote:

> Dear all
>               I want to use LBFGS algorithm for minimizing my system..what
> parameters is required for that...any suggestions or any tutorial is there
> for that.
>

the mdp parameter for LBFGS is
> integrator= l-bfgs
to be combined with other mdp for energy minimization and other system
specific setting
(
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html)


some information on LBFGS
http://manual.gromacs.org/documentation/current/reference-manual/algorithms/energy-minimization.html?highlight=energy%20minimization

Best regards
Alessandra

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