Force field parameters for METHYL-BACTERIOCHLOROPHYLL-A (bcl) and METHYL BACTERIOPHEOPHYTIN-A (bph) [Ceccarelli et al., J Comp Chem, 2002, pp 2002, 24, pp 129-142]

The file is a gzipped tar archive containing the directory bcl-bph, containing 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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本文件为经gzip压缩的tar归档文件，内含bcl-bph目录，该目录包含以下文件：

* README：本说明文件。

--------------------力场参数---------------------------------
* cromo.tpg：包含光合辅因子"bcl"（methyl-bacteriochlorophyll-a，甲基细菌叶绿素-a）与"bph"（methyl bacteriopheophytin-a，甲基细菌脱镁叶绿素-a）的拓扑定义，并完成原子类型指派。
* cromo.prm：该力场的价态与非键相互作用参数。

注意：上述文件的格式与结构详见ORAC手册第10.3节，可通过网址http://www.chim.unifi.it/orac/orac-manual.pdf获取。ORAC程序[Procacci, J. Chem. Inf. Model., 2016, 56(6), 第1117-1121页]可通过http://www.chim.unifi.it/orac/以GPL3许可证协议下载。
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--------------------ORAC输入文件----------------------------------------
* bcl_start.pdb、* bph_start.pdb：bcl与bph的初始PDB结构（仅包含重原子），其原子标签与拓扑文件cromo.tpg中的定义相匹配。
* bcl.in、* bph.in：用于bcl与bph的结构共轭梯度最小化以及简谐频率计算的ORAC输入参数集。
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-------------------ORAC输出文件----------------------------------------
* bcl_min.pdb、* bph_min.pdb：添加氢原子后的bcl与bph最小化结构PDB文件。
* bcl.freq、* bph.freq：bcl与bph的简谐频率及其对应本征向量。注意：简正振动模式可直接通过Jmol或Xmakemol可视化。
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