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FORCE FIELD PARAMETERS FOR:
METHYL-BACTERIOCHLOROPHYLL-A (bcl) 
METHYL BACTERIOPHEOPHYTIN-A (bph)
[Ceccarelli et al. J Comp Chem , 2002, 24, pp 129-142]
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This directory  contains the files:

* README:
  This file. 

--------------------Force field parameters---------------------------------
* cromo.tpg: 
   the topological definitions of the photosynthetic cofactors "bcl"
   (methyl-bacteriochlorophyll-a) and "bph" (methyl bacteriopheophytin-a) 
   with atomic types assignment.

* cromo.prm:
  the valence and non bonded parameters of the force field.


N.B.: The format and structure of these files is described in the ORAC
manual, sec. 10.3, available at the internet address
http://www.chim.unifi.it/orac/orac-manual.pdf. The orac code 
[Procacci, J. Chem. Inf. Model., 2016, 56 (6), pp 1117-1121] can be
downloaded from http://www.chim.unifi.it/orac/ under the GPL3 license.
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--------------------ORAC input files----------------------------------------
* bcl_start.pdb: 
* bph_start.pdb: 
   The starting PDB structures of bcl and bph (heavy atoms only) with
   atomic labels that are matched in the topological file cromo.tpg. 

* bcl.in: 
* bph.in: 
   The orac input sets for the CG minimization of the structure and
   harmonic frequencies calculations.
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-------------------ORAC output files ----------------------------------------
*bcl_min.pdb: 
*bph_min.pdb: 
  The minimized PDB structures of bcl and bph with hydrogen atoms 

*bcl.freq: 
*bph.freq: 
  Harmonic frequencies and corresponding eigenvectors of bcl and
  bph. N.B: Normal modes can be directly visualized using jmol or xmakemol 
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