python的gamess包装
pygamess的Python项目详细描述
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pygamess
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>`pygamess`是python的gamess包装
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=>pygamess` pygamess`是python的gamess包装
设置gamess\u主环境在您的.bashrc中:
>$export GAMESS\u HOME=/usr/local/GAMESS
基本用法
——
>单点计算与RDKit的单点计算
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>;>从rdkit.chem-import-allchem中导入allchem
>>gt;m=chem.molofromsmolosmsmels(“cc”)
>>gt;m=chem.addhs(m)
>>gt;全化学嵌入分子(m)
>0
>>>0
>>>>>>>>>>>>全化学uffooptimimimimimimemoleule(m,maxiters=200)
>0
>0>br>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>g=g.run(m) >;>;纳米.getprop(总能量)
'-78.30251119999902000003'
>用rdkit优化计算
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>>>>gt;从pygames导入游戏
>>>gt;从rdkit导入化学
>>>>gt;从rdkit.chem;从rdkit.chem导入化学;从rdkit.chem导入化学
>>>>>>>;m=Chem.MolofromMoloomsmelsmels(cc)
>>>gt;m=Chem.Addhs(m)
>>>gt;AllChem.Embe分子(m)
>0
>>>;gt>gt;AllChem.uffooptimimimimimimimimemoleule(m,maxiters=200)
>0
>>;g=gamess()
>>>;g=gamess;
>>;g.run type('优化’)
>>>;gt;gt>>>gt;优化运行(mol mol=g.run.run(mol=g.run.run(mol=g.run.run)
>;>;优化后的“总能量”值
'-78.3061796265999999'
>
>更改基础集
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~>
>>gt;来自rdkit import Chem的;来自rdkit import Chem的;来自rdkit import Chem的;来自rdkit import Chem的;来自rdkit.Chem.Chem import AllChem的;来自rdkit.Chem import AllChem的;来自rdkit.cheFromsmiles(“CC”)
>>gt>gt;m=Chem.addhs(m)
>>gt>gt>gt;AllChem.Embe分子(m)
>0
>>>gt>gt;AllChem.uffooptimimimimimemoleule(m,最大值=200)
>0
>>>0
>>>gt;g=gamesss()
>>gt>gt>gt>gt>gt>gt>gt>gt>gt>gt>>>>>>G.Run(m.getprop(“总能量能量”)
>-78.30251190190740-78.30251190190190740-78.3025119051190740-78.3025119051190190740-78.302511900003'
>;>;G.G.Basisu集(“3-21G”)
{'g basis':'N21','ngauss':'3'}
>>gt>gt;G.run(m.getprop(“总能量”)
'-78.7904425525200002'
>>gt>gt;G.Basisg集(“6-31G”)
{'gbasis':'N31','ngauss':'6'}
>>gt>G.run(m.getpropp(“总能量”)
'>>'-gt;G.run(m.run(m.getprop(“总能量”)
'>>>'-gt>gt>gt>gt>gt;G.g.g.g.79.19402456899998英尺g.g.basis集(“6-31g*”)
{'gbasis':'n31','ndfunc':'1','ngauss':'6'}
>>gt>gt;g.run(m.getprop(“总能量”)
'-79.22555216373399996'
>>gt>gt>gt;g.basis集(“6-31g**”)
{'gbasis':'n31','ndfunc':'1','npfunc':'1','ngfunc'':'1','ngauss':'6'>
>>'6'>
>>
>>;>;>;g.run(m).GetProp(“总能量”)
'-79.235082450899995'
>或编辑游戏实例的属性::
>;>;g.basis={'gbasis':'sto','ngauss':'3'}
>;>;molu sto3g=g.run(m)
>;>mol_sto3g.getprop(“总能量”)
'-78.302511907400003'
打印游戏输入
~~~~~~~~~~~~~~~~~~~~
使用输入方法::
>;g.input(mol)
History
-------
0.4.1.1 (2017-09-16)
~~~~~~~~~~~~~~~~~~
* Update Readme
0.4.1 (2017-09-16)
~~~~~~~~~~~~~~~~~~
* Bug fixed (coordinates problem)
0.4.0 (2017-09-13)
~~~~~~~~~~~~~~~~~~
* Change the backend library from openbabel to RDKit
0.3.0 (2012-03-31)
~~~~~~~~~~~~~~~~~~~~~~~~
*使用内部横档(默认值)
*添加基础设置方法(sto-3g、3-21g、6-31g、6-311g、6-31g*、6-31g**、am1、pm3、mndo)
*构造函数可以接受选项
*修正了错误(旋转多重性)
0.2.2(2012-03-30)
~~~~~~~~~~~~~~~~~~~
*添加了费用设置
*方法名称已更改(gamess_input->;
>0.2.1(2012-03-23)0.2.1(2012-03-23)0.2.1(2012-03-23)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~br/>
0.1.2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~>
(2011-08-06)0.1.1(2011-08-08-06)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~1(2011-6-25)
~
pygamess
=====
>`pygamess`是python的gamess包装
==
=
===
=
===
=
=
=
=
=
=
=
=
=
=
=
=
=
=>pygamess` pygamess`是python的gamess包装
设置gamess\u主环境在您的.bashrc中:
>$export GAMESS\u HOME=/usr/local/GAMESS
基本用法
——
>单点计算与RDKit的单点计算
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>;>从rdkit.chem-import-allchem中导入allchem
>>gt;m=chem.molofromsmolosmsmels(“cc”)
>>gt;m=chem.addhs(m)
>>gt;全化学嵌入分子(m)
>0
>>>0
>>>>>>>>>>>>全化学uffooptimimimimimimemoleule(m,maxiters=200)
>0
>0>br>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>g=g.run(m)
'-78.30251119999902000003'
>用rdkit优化计算
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>>>>gt;从pygames导入游戏
>>>gt;从rdkit导入化学
>>>>gt;从rdkit.chem;从rdkit.chem导入化学;从rdkit.chem导入化学
>>>>>>>;m=Chem.MolofromMoloomsmelsmels(cc)
>>>gt;m=Chem.Addhs(m)
>>>gt;AllChem.Embe分子(m)
>0
>>>;gt>gt;AllChem.uffooptimimimimimimimimemoleule(m,maxiters=200)
>0
>>;g=gamess()
>>>;g=gamess;
>>;g.run type('优化’)
>>>;gt;gt>>>gt;优化运行(mol mol=g.run.run(mol=g.run.run(mol=g.run.run)
>;>;优化后的“总能量”值
'-78.3061796265999999'
>
>更改基础集
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~>
>>gt;来自rdkit import Chem的;来自rdkit import Chem的;来自rdkit import Chem的;来自rdkit import Chem的;来自rdkit.Chem.Chem import AllChem的;来自rdkit.Chem import AllChem的;来自rdkit.cheFromsmiles(“CC”)
>>gt>gt;m=Chem.addhs(m)
>>gt>gt>gt;AllChem.Embe分子(m)
>0
>>>gt>gt;AllChem.uffooptimimimimimemoleule(m,最大值=200)
>0
>>>0
>>>gt;g=gamesss()
>>gt>gt>gt>gt>gt>gt>gt>gt>gt>gt>>>>>>G.Run(m.getprop(“总能量能量”)
>-78.30251190190740-78.30251190190190740-78.3025119051190740-78.3025119051190190740-78.302511900003'
>;>;G.G.Basisu集(“3-21G”)
{'g basis':'N21','ngauss':'3'}
>>gt>gt;G.run(m.getprop(“总能量”)
'-78.7904425525200002'
>>gt>gt;G.Basisg集(“6-31G”)
{'gbasis':'N31','ngauss':'6'}
>>gt>G.run(m.getpropp(“总能量”)
'>>'-gt;G.run(m.run(m.getprop(“总能量”)
'>>>'-gt>gt>gt>gt>gt;G.g.g.g.79.19402456899998英尺g.g.basis集(“6-31g*”)
{'gbasis':'n31','ndfunc':'1','ngauss':'6'}
>>gt>gt;g.run(m.getprop(“总能量”)
'-79.22555216373399996'
>>gt>gt>gt;g.basis集(“6-31g**”)
{'gbasis':'n31','ndfunc':'1','npfunc':'1','ngfunc'':'1','ngauss':'6'>
>>'6'>
>>
>>;>;>;g.run(m).GetProp(“总能量”)
'-79.235082450899995'
>或编辑游戏实例的属性::
>;>;g.basis={'gbasis':'sto','ngauss':'3'}
>;>;molu sto3g=g.run(m)
>;>mol_sto3g.getprop(“总能量”)
'-78.302511907400003'
打印游戏输入
~~~~~~~~~~~~~~~~~~~~
使用输入方法::
>;g.input(mol)
History
-------
0.4.1.1 (2017-09-16)
~~~~~~~~~~~~~~~~~~
* Update Readme
0.4.1 (2017-09-16)
~~~~~~~~~~~~~~~~~~
* Bug fixed (coordinates problem)
0.4.0 (2017-09-13)
~~~~~~~~~~~~~~~~~~
* Change the backend library from openbabel to RDKit
0.3.0 (2012-03-31)
~~~~~~~~~~~~~~~~~~~~~~~~
*使用内部横档(默认值)
*添加基础设置方法(sto-3g、3-21g、6-31g、6-311g、6-31g*、6-31g**、am1、pm3、mndo)
*构造函数可以接受选项
*修正了错误(旋转多重性)
0.2.2(2012-03-30)
~~~~~~~~~~~~~~~~~~~
*添加了费用设置
*方法名称已更改(gamess_input->;
>0.2.1(2012-03-23)0.2.1(2012-03-23)0.2.1(2012-03-23)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~br/>
0.1.2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~>
(2011-08-06)0.1.1(2011-08-08-06)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~1(2011-6-25)
~