[gmx-users] Best Minimization Protocol for given protein

Russell Green russellwgreen at gmail.com
Wed Feb 27 22:29:13 CET 2008

Hello all,

   I am looking into NMA for a large protein with ~1600 residues. I've
searched around the mailing list and came up with several different ways of
performing the minimization. What would be the best way, or at least
standard of reference, to minimize such a protein (conjugate gradients or
L-BFGS?, emtol= ?, solvated or vacuum?)?

Thanks in advance,
Russell Green
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