# 导入必要的库 from pymol import cmd, cgo from pymol.cgo import * import numpy from random import randint # 计算惯性张量及相关操作 def matriz_inercia(selection): model = cmd.get_model(selection) totmass = 0.0 x, y, z = 0,
from pymol import cmd, cgo from pymol.cgo import * import numpy from random import randint def matriz_inercia(selection): model = cmd.get_model(selection) totmass = 0.0 x,y,z = 0,0,0 for a in model.atom: m = a.get_mass() x += a.coord[0]*m y += a.coord[1]*m z +=...
仅显示对象中的一个模型set all_states, 0 显示一个特定的模型frame model_number 判定所显示的模型get_model 拟合两个模型fit selection 拟合并计算rms rms selection 计算rms但不拟合(移位)rms_cur selection 拟合全部结构intra_fit selection, 1 计算rms intra_rms selection, state 计算全部结构的rms,但不拟合i...
3.输入指令open("ss-test.txt","w").writelines( ["Residue %s: %s\n"%(a.resi,a.ss) for a in cmd.get_model("protein" +" and n. ca").atom] ) ##ss-test.txt 将test改成pdb对应的名称 后面的protein意思是:我只分析protein这个分组里面的二级结构 4.输入指令delete test ##此处的test需要...
Get answers to common questions and learn best practices for using Schrödinger’s software. Materials ScienceVideo Getting Going with Materials Science Maestro Video Series A free video series introducing the basics of using Materials Science Maestro. ...
Get answers to common questions and learn best practices for using Schrödinger’s software. Materials ScienceVideo Getting Going with Materials Science Maestro Video Series A free video series introducing the basics of using Materials Science Maestro. ...
查看原子坐标的方法 打开PyMOL加载分子结构后，选中目标原子或残基，输入命令get_position，坐标值会显示在屏幕下方的命令反馈栏。比如选中第100号原子，输入get_positionsele，返回结果类似[10.5,20.3,15.7]，对应X、Y、Z轴的位置。想导出全部坐标，可用save命令保存为PDB文件，用文本编辑器打开就能看到所有原子的...
get_model("mt1around5").atom [ print(a.resn,a.resi) for a in atoms] Q20. 请问一个nmr的pdb文件中有很多个构象,如何求他的平均结构呢? 下载笔者编写的脚本 mutate.py ,保存到E盘, 这里以PDB ID: 1WYM为例,运行如下命令: run e:/states_avg.py fetch 1wym states_avg 1wym 关于该脚本的...
for a in cmd.get_model("2").atom: if a.resn in aa_codes: aazong = aa_codes[a.resn] + a.resi if aazong not in srlig: srlig.append(aazong) srlig.insert(1, sym) if len(srlig)>2 and srlig not in sumlist: #剔除没有配体的列表 ...
load alphafold/SMARCB1_FL_unrelaxed_alphafold2_multimer_v3_model_1_seed_000.pdb, alpha_B1 align B1, alpha_B1 super B1, alpha_B1 color red, alpha_B1 save B1_PDB_AlphaFold.pse 神器的结构对其,非常有用 1 2 3 4 5 6 7 8 9 10