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<TITLE> Getting and Installing SOLVATE</TITLE>
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<H1><A NAME=SECTION00020000000000000000> Getting and Installing SOLVATE</A></H1>
<P>
<tt> Solvate 1.0</tt> can be obtained as a compressed tar-file from anonymous ftp
(<A NAME=tex2html5 HREF="ftp://ftp.imo.physik.uni-muenchen.de/pub/solvate_1.0/solvate_1.0.tar.Z">ftp.imo.physik.uni-muenchen.de/pub/solvate_1.0/solvate_1.0.tar.Z</A>).
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To install it, move the tar-file to your favourite directory and enter:
<P>
<tt> zcat solvate_1.0.tar.Z | tar -xvf -</tt>
<P>
The source <tt> solvate.c</tt> is just one ANSI-C-file without any
system-specific stuff
(except for <tt> malloc()</tt> --- RS6000 and NeXT users: pay attention!),
so it should compile right away with something like
<P>
<tt> cc -ansi -O -o solvate solvate.c -lm</tt>
<P>
It is tested under IRIX System V.4 (SGI), HP-UX, and Digital UNIX V3.2C;
appropriate <tt> Makefile</tt>s are included.
<P>
The distribution contains a postscript version of this manual
(<tt> docu.ps</tt>) as well as an html-version (<tt> html/docu.html</tt> with
references to all other files in the <tt> html</tt>-directory).
<P>
The distribution also contains two sample-solutes,
<tt> bpti.pdb</tt>/<tt> bpti.psf</tt> and <tt> globh.pdb</tt>/<tt> globh.psf</tt>.
To check your installation, try:
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<tt> solvate -t 5.0 -n 2 -ion bpti solbpti</tt>
<P>
After a while (approx. 10 minutes on a DEC ALPHA/2100)
you should see the following output:
<BR>
<HR>
<PRE> .:::::.. SOLVATE 1.0 (C) 1996 Helmut Grubmueller
::oOOOoo:: Purpose: make a water shell around solutes
::OOO:::: http://www.imo.physik.uni-muenchen.de/~grubi
::::: Helmut.Grubmueller@Physik.uni-muenchen.de
Reading solute from file bpti.pdb ... 568 atoms read.
Reading atomic charges from file bpti.psf ... total charge is +6.00 e.
Calculating bounding sphere ... done.
Creating convex volume (max. radius is 100000.000000) ... done.
Gauss-sampling convex volume ... done.
Approximating volume with 2 gaussians: Phase 1/4...2/4...3/4...4/4...done.
Saving parameter for 2 gaussians to file gaussians.lis ... done.
Adjusting boundary distance by varying gaussian widths ... 5.046 A
Gaussian widths are being scaled by a factor of 1.579210
Saving boundary parameters to file boundary.lis ... done.
Creating volume within boundary ... done.
Sorting grid points according to distance from solute ... done.
Performing distance approximation statistics with 58283 grid points ... 100%
Checking approximation for distance from boundary ... 100%
Estimated number of water molecules: 2297
Placing water molecules ... found 1692
Grouping water molecules ... 100%
The water molecules form 2 groups.
Group 1 contains 1691 water molecules
Group 2 contains 1 water molecule
So we have one single, 0 twins, and 0 triplets
Placing ions ... placed 2 sodium ions and 8 chloride ions.
Equilibrating ions (2000000 Monte Carlo moves) ... 100%
Saving solute, 1682 water molecules, and 10 ions to file solbpti.pdb ... done.
Solvate ready. No errors.
</PRE>
<P>
<BR> <HR>
<P><ADDRESS>
<I>Helmut Grubmueller <BR>
Wed Jun 19 19:00:00 MET DST 1996</I>
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