[gmx-users] Free energy - Methane in water

Alexander Alexander alexanderwien2k at gmail.com
Wed May 18 12:47:13 CEST 2016

Dear gromacs user,

In Free energy calculation tutorial of Methane in water, two energy
minimization steps are done in order, first the steepest descents one where the
rigid structures are used and then L-BFGS in which the flexible structure
is used in (define = -DFLEXIBLE).
My question is: in a two-steps minimization in general if it make sense to
apply a rigid structure first and then to apply flexible structure


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