The file is a gzipped tar archive containing the directory bcl-bph, containing the files:
--------------------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.
--------------------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.
-------------------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
