[gmx-users] ED sampling

[Thomas Stockner]

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?

ciao


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

Tel:++1-403-2202439
Email:stockner at ucalgary.ca