Dear user of the membrane coordinates,

you will find several compressed (UNIX compress) pdb files with
membrane and water coordinates.
crystal.pdb.Z 	contains a very early coordinate set shortly
		after construction of the membrane
gel.pdb.Z	is a taken after the gel phase simulation
fluid.pdb.Z	is taken at the end of the fluid phase simulation.
The corresponding files with -H in their name contain all hydrogen atoms
explicitly.

popc-br.pdb.Z	Br incorporated into membrane, starting structure.
popc-br-equi.pdb.Z is the equilibrated structure of bR in a POPC membrane
		   after about 80ps of molecular dynamics.

The simulations which led to the above mentioned files have been carried
out in the Theoretical Biophysics group of Prof. Klaus Schulten, Beckman
Institute,  University of  Illinois  at  Urbana-Champaign,  U.S.A.,  and
were  then continued in the  Theoretical Biophysics group  of Prof. Paul
Tavan,   University  of  Munich,  Munich,  Germany.  Now  I  am  at  the
Leibniz-Rechenzentrum where I am still continuing my membrane work. 

All  I  ask  for  is  that  you  reference  my  membrane  paper  and  my
PhD-thesis  if you  make use  of the  coordinates of  the membrane,  and
also  that you send  to me preprints/reprints  of papers that  you might
write which make use of said coordinate sets. 

The reference for the paper is:
@string{JPC = "J.\ Phys.\ Chem."}
@article{HELL92,
  author={Helmut Heller and Michael Schaefer and Klaus Schulten},
  title={Molecular Dynamics Simulation of a Bilayer of 200~Lipids in 
         the Gel and in the Liquid Crystal Phases},
  journal=JPC,
  year=1993,
  volume=97,
  pages={8343--8360},
  note={[Beckman Institute Technical Report UIUC-BI-AI-RCV-92-18 and UIUC-BI-AI-RCV-93-03]},
  loc={Membrane~3}
}

The reference for my thesis is:
@PHDTHESIS{HELL93,
  author={Helmut Heller},
  title={Simulation einer Lipidmembran auf einem Parallelrechner},
  school={Technical University of Munich, Germany},
  year=1993,
  type={Doctoral Dissertation},
  month=DEC
}

Other membrane work I did has been published in:
@STRING{EBJ = "Eur.\ Biophys.\ J."}
@ARTICLE{ BOLT95,
	AUTHOR	= {Christian Bolterauer and Helmut Heller},
	TITLE	= {Calculation of {IR} dichroic values and
	           order parameters from 
                   molecular dynamics simulations and 
		   their application to
	           structure determination of lipid bilayers},
	JOURNAL	= EBJ,
	YEAR	= 1996,
	VOLUME	= 24,
	NUMBER	= 5,
	PAGES	= {322--334},
	LOCATION	= {membrane3}
}


Also  I would appreciate it if  you could send me  a short e-mail notice
why you downloaded the coordinate sets, which sets, and what you want to
do with it. Perhaps some useful collaborations could evolve this way.

Thank you very much and good luck with your simulations, 

Helmut Heller
e-mail: heller@lrz.de
s-mail: Helmut Heller
        Leibniz-Rechenzentrum der Bayerischen Akademie der Wissenschaften
	High Performance Computing Group
	Barer Str. 21
	80333 Munich
	GERMANY
	

P.S.: For the benefit of DOS/WINDOZE users I included a DOS
      binary, uncomp.exe, which allows to uncompress UNIX .Z files
      on a DOS computer.