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<TITLE> Overview</TITLE>
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<H1><A NAME=SECTION00010000000000000000> Overview</A></H1>
<P>
<tt> SOLVATE</tt> is a program to construct an atomic
solvent environment model for a given atomic macromolecule model
(solute) for use in molecular dynamics simulations.
<P>
<tt> SOLVATE</tt>
<UL><LI> generates irregularly-shaped solvent volumes, adapted to a given
solute's structure,
<LI> allows efficient computation of boundary forces as required in
molecular dynamics simulations,
<LI> guarantees a minimal solute-boundary-distance,
<LI> allows to specify a minimum solvent surface curvature in order
to avoid `flat' surface regions,
<LI> generates `disordered' (<b>=</b> fluid) water, not a grid of water molecules
(<b>=</b> ice),
<LI> locally minimizes the positions of all water molecules,
<LI> optionally places salt ions (<IMG ALIGN=MIDDLE ALT="" SRC="img1.gif">) obeying
a Debye-Hückel distribution,
<LI> optionally places (and marks) buried water molecules,
<LI> and is X-PLOR/CHARMm-compatible, i.e., input and output is in pdb-/psf-format.
</UL><BR> <HR>
<P><ADDRESS>
<I>Helmut Grubmueller <BR>
Wed Jun 19 19:00:00 MET DST 1996</I>
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