[gmx-users] ED sampling

Thomas Stockner stockner at ucalgary.ca
Thu May 12 17:24:59 CEST 2005

Dear Gromacs users,

I am trying to use ED sampling, but some details remain unclear.
How is the parameter "slope" (nm/step), specified with make_edi, exactly 
calculated (defined)? Is it an average over the last X steps?
Are bond constraints (LINCS) applied after atoms (e.g. CA) are projected 
along the eigenvectors in case of rejection of the MD step?


Thomas Stockner
University of Calgary
Department of Biological Sciences, Biol 416
2500 University Dr
Calgary, AB, T2N 1N4

Email:stockner at ucalgary.ca

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