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*                           The ECEPP Package                           *
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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.


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.  

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

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).