“几何测度”脚本，用于对蛋白质结构进行几何分析。
geo-measures的Python项目详细描述
G_测量
用于对蛋白质结构进行几何分析的“几何度量”脚本。 此脚本支持作为输入多数据库文件，可用的分析如下：
1 - Pincer angle.
Select the residues that will be used to measure the pincer angle.
(1) (3)
\ /
\ /
\ /
\ /
(2)
2 - Dihedral angle.
Select the residues that will be used to measure the dihedral angle.
(1) (4)
| |
| |
| |
| |
(2)----------(3)
3 - Triangle area.
Select the residues that will be used to measure the triangle area.
AC
(1)-----------(3)
\ /
AB \ / BC
\ /
\ /
(2)
4 - PDF (Probability Density Function)
The Functional Density Function is calculated using different values of mainchain dihedral angles from the considered residue, the mainchain conformation of the equivalent residue between frames.
5 - RMSD
Compares two protein structures frames (first frame the first frame with the consecutive frames) by computing the root mean square deviation (RMSD).
6 - RG
Computes the radius of gyration of the protein and the radii of gyration about the x-, y- and z-axes, as a function of frames.
7 - FEL
FEL represents a mapping of all possible conformations a molecule adopted during a simulation, together with their corresponding energy reported as the Gibbs Free Energy. FEL are represented using two variables that reflect specific properties of the system and measure conformational variability. RG measure the torsion angle around a specific bond or the radius of gyration of the protein, and the the RMSD measure the deviation with respective native state (First frame).
贡献者：
卢西亚诺·波尔图·卡加米、古斯塔沃·马查多·达斯·内维斯、卢西斯费尔南多·萨拉瓦·马塞多·蒂默斯、拉斐尔·安德拉德·卡塞雷斯和维拉·卢西娅·埃夫勒·利马
“converter”和“fel”工具需要gromacs程序（http://www.gromacs.org/）。 唯一可识别的g_测量轨迹文件格式是multi-pdb。 如果用户只有xtc轨迹文件，则可以使用“转换器”工具。 单击Browse…，选择多PDB文件并按照状态栏中显示的步骤进行操作。
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