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Switch for Using Translation and Rotation Correction

If TRUE, the translational and rotational degrees of freedom are eliminated by a method described in [7,8]. This may be necessary for simulations of proteins in vacuum without any harmonic restraints or SBOUND forces. Due to the approximation algorithm used for long range forces, conservation of momentum is not fulfilled exactly. Via a dummy (=no flooding matrix) lis-file flooding.lis one can specify which atom coordinates will be used to inhibit translation or rotation. Such dummy flooding files, together with the full flooding files, are created by the utility program mkflood. For details see online help information given by mkflood as well as Chapter 6.2.5.

Helmut Heller