[gmx-users] hessian calculation with periodic boundary condition

John Travers jtravers70 at yahoo.com
Sun Aug 11 17:00:38 CEST 2013


I am trying to use gromacs to do hessian calculations for some of the structures along a trajectory. Do you know whether the normal mode analysis in gromacs takes into account the periodic boundary condition when computing the 2nd derivative? Thanks!



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