*************************************************************************
*                                                                       *
*                           The ECEPP Package                           *
*                                                                       *
*************************************************************************

A program to carry out global conformational analysis of polypeptides using
the ECEPP/3 force field plus solvation. The energy-calculation part is based 
on the ECEPP/3 program available from the QCPE.

AUTHORS:
--------
Dr. Daniel R. Ripoll (ripoll@tc.cornell.edu)

Cornell Theory Center, Cornell University
Ithaca, NY 14853-1301, USA

Dr. Adam Liwo (adam@chemik.chem.univ.gda.pl)

Faculty of Chemistry, University of Gdansk
ul. Sobieskiego 18
80-952 Gdansk, Poland

The program includes contributions from many others:

George Nemethy (the core of the ECEPP energy function), Lucjan Piela (SCEF 
procedure), Maximiliano Vasquez (VTF procedure), Jorge A. Vila (surface 
solvation), Yury Vorobjev (electrostatic solvation).


FUNCTIONS OF THE PROGRAM
------------------------

ECEPPAK performs the following calculations:
  1) Single Energy Evaluation.
  2) Single Energy Minimization
  3) Energy evaluation of Multiple Input Conformations
  4) Energy Minimization of Multiple Input Conformations
  5) Monte Carlo Search using a generalized MCM (EDMC) algorithm.
  6) PRODUCE an energy map for a pair of dihedral angles.
  7) Carry out an rms deviations analysis.
  8) Variable Target Function Procedure for structure determination.

CONTENTS
--------

The source files are contained in Source directory. Documentation describing
the usage of the program is under the directory Doc. Input files containing
the parameters required to generate the amino acid residues, and solvation
parameters are found under the Data directory. executables and running-scripts
are under the bin directory. Finally, the directory Test contains a series
of subdirectories with examples for different applications.  A parallel
version of the code can be generated for  NT clusters or IBM SP machines.
This parallel implementation uses the standard MPI protocol.

AVAILABILITY AND CITING
--------------------------
The package is available for free to academic users. When publishing the
work based on this package please cite the following references:

ECEPP potential energy Function:

1. F.A. Momany, R.F. McGuire, A.W. Burgess and H.A. Scheraga,
   J. Phys. Chem., 79, 2361-2381 (1975).

2. G. Nemethy and H.A. Scheraga, J. Phys. Chem. 87, 1883-1891 (1983).

3. M.J. Sippl, G. Nemethy, and H.A. Scheraga, J. Phys. Chem. 88, 6231-6233
   (1984).

4. G. Nemethy, K.D. Gibson, K.A. Palmer, C.N. Yoon, C.N., G. Paterlini,
   A. Zagari, S. Rumsey, S., and H.A. Scheraga, H.A. J. Phys. Chem., 96,
   6472-6484 (1992).

ECEPPAK programs:

For the Electrostatically Driven Monte Carlo Method (EDMC):

1 D.R. Ripoll and H.A. Scheraga.  Biopolymers, 27, 1283-1303  (1988).

2. D.R. Ripoll, M.S. Pottle, K.D. Gibson, A. Liwo and H.A. Scheraga.
  J. Comput. Chem., 16, 1153-1163 (1995).

For the Monte Carlo with Minimization(MCM) method:

1. Z. Li and H.A. Scheraga Proc. Natl. Acad. Sci., U.S.A., 84, 6611-6615 (1987).

2. Z. Li and H. A. Scheraga - J. Phys.  Chem. 92, 2633-2636 (1988).

For the NMR applications:

1.  M. Vasquez and H. A. Scheraga. Biomolecular Structure & Dynamics, 5, 757-784 (1988).

2. D. R. Ripoll and F. Ni. Biopolymers, 32, 359-365  (1992).

3. Srinivasan, J., Hu, S., Hrabal, R., Zhu, Y., Komives, E. A. and Ni, F.
  Biochemistry 33, 13553-13560 (1994).

4. Ni, F., Zhu, Y., and Scheraga, H. A., J. Mol. Biol. 252, 656-671 (1995).