[gmx-users] multiple "define" statements...
ksr at chemistry.umass.edu
Fri May 6 19:37:06 CEST 2005
in the .mdp file. Is this allowable? E.g.
define = DFELXIBLE
define = DPOSRE
if I wanted to do a minimization of SPC water while restraining the
protein atoms to their .pdb coordinates.
K.S. Rotondi Ph.D.
The Gierasch Laboratory
Department of Biochemistry and Molecular Biology
University of Massachusetts-Amherst
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