Program STEREOSEARCH and supporting programs.
Michael Nilges, 1988 - 1991.

This program is freeware. You may freely copy and redistribute it as long as 
no money is charged for it. If you use this program while doing scientific 
research, please cite this program in the acknowledgments and/or as a 
reference in any resulting publications.

There is absolutely no warranty on this program. The author takes no 
responsibility for any damage caused by this program. The author takes no 
responsibility for time lost if incorrect or misleading results are produced by 
this program. If a warranty is required by law where you intend to use this 
software, permission to use this software there is revoked.




The program is on a tar tape, written on a SGI 4D-480.
To get it from the tape, simply

  tar -xv 

this is how to get started:

1) compile ascii_to_bin:
   f77 ascii_to_bin.f  general.f -o ascii_to_bin

2) compile the stereosearch program
   f77 stereo.f general.f -o stereosearch

3) convert the databases from ascii to binary
   uncompress *.Z
   ascii_to_bin
   ...: crystal.ascii
   ...: crystal.db

the program xbase.f generates a database from a series of
PDB format crystal structures (with all the hydrogens!).

some additional information can be found in stereosearch.doc and
the example file 1crn.inp


the two databases allconf.db and small.db may be ignored. allconf.db 
was generated using a serine residue but not excluding any sterically 
forbidden regions, small.db was created with a serine residue, excluding 
anything of the phi-psi-chi1 space which had the slightest vdw overlap. 
allconf gives essentially the same results as ser.db, with small.db one 
tends to get more cases of inconsistent data.

gly.db is for stereospecific assignemnt of glycine residues. In general, 
this does not work since there is no chiral atom in the X-gly-X backbone. 
it does work, however, if one can exclude some of the conformational space, 
from initial calculations, say. This is were it comes in handy that one 
can enter phi-psi constraints.
