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小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » MS » 用MS模拟中，用COMPASS力场计算AL2O3的力场，总是找不到AL-O的键
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aa2349439

新虫 (小有名气)

[求助] 用MS模拟中，用COMPASS力场计算AL2O3的力场，总是找不到AL-O的键 已有1人参与

我在用MS计算AL2O3孔道中分子的扩散系数，自己建立的AL2O3晶胞，但是用DISCOVER计算的时候，用的COMPASS力场，但是最小化的时候总是出错，找不到AL-O之间的键，请问怎么解决，由于本人新手，希望能回答具体点，万分感谢！

用MS模拟中，用COMPASS力场计算AL2O3的力场，总是找不到AL-O的键
AL2O3jpg
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1楼 2014-04-23 10:54:41
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月只蓝

主管区长 (职业作家)

【答案】应助回帖

感谢参与，应助指数 +1
Of these steps, assigning forcefield types and calculating charges are normally performed automatically, but in certain cases you may do this manually.

Forcefield typing uses predefined rules to assign a type to each atom in the structure. For example, a carbon atom in a benzene ring has a different forcefield type to that of one in an alkyl chain, as it will have different preferred geometric and energetic properties associated with it. When atoms are forcefield typed, the carbon atom in the benzene ring will be classified as c3a, whereas that in the chain will be c4. Typing the atoms allows the correct forcefield parameters to be used in determining the energies and forces for your particular system.

Usually, forcefield typing is performed automatically by Discover using the general rules of the typing engine, so manual forcefield typing is not required. However, in certain cases, one has to forcefield type the atoms manually to ensure they are set correctly.

In the case of ionic structures such as metal oxides, the bonds between the metal and the oxygen atoms are primarily ionic. This means that the concept of a covalent bond is not applicable to these structures and the bond must be deleted for the calculation to proceed. Conversely, the atoms must be bonded so that the forcefield typing engine can detect the environment of the atoms to predict the typing correctly. In these situations, you should use the typing engine in Discover to type the atoms and then remove the bonds before any calculations can be performed. Otherwise, Discover will look for bond parameters which do not exist.
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MATLAB、MS小问题、普通问题请发帖求助！时间精力有限，恕不接受无偿私信求助。
2楼2014-04-24 18:02:23
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aa2349439

新虫 (小有名气)
引用回帖:
2楼: Originally posted by 月只蓝 at 2014-04-24 18:02:23
Of these steps, assigning forcefield types and calculating charges are normally performed automatically, but in certain cases you may do this manually.

Forcefield typing uses predefined rules to a ...

谢谢，我试试看！
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3楼2014-04-25 08:49:55
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syd3000

金虫 (正式写手)
顺便请教一下，MS是指material studio吗？
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4楼2014-07-19 21:56:55
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aa2349439

新虫 (小有名气)
引用回帖:
4楼: Originally posted by syd3000 at 2014-07-19 21:56:55
顺便请教一下，MS是指material studio吗？

是的
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5楼2014-07-22 08:54:21
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syd3000

金虫 (正式写手)
引用回帖:
5楼: Originally posted by aa2349439 at 2014-07-22 08:54:21
是的...

谢谢！
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6楼2014-07-22 20:06:13
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ptyzsuhong

木虫 (正式写手)
引用回帖:
2楼: Originally posted by 月只蓝 at 2014-04-24 18:02:23
Of these steps, assigning forcefield types and calculating charges are normally performed automatically, but in certain cases you may do this manually.

Forcefield typing uses predefined rules to a ...

你好，请问用其他力场来描述金属与非金属之间的离子键的时候也要删除键吗？
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因何而生，因何而战
7楼2015-03-31 19:59:27
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wjj318

金虫 (小有名气)
引用回帖:
7楼: Originally posted by ptyzsuhong at 2015-03-31 19:59:27
你好，请问用其他力场来描述金属与非金属之间的离子键的时候也要删除键吗？...

没有必要删除啊
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8楼2015-04-28 10:40:07
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ptyzsuhong

木虫 (正式写手)
引用回帖:
8楼: Originally posted by wjj318 at 2015-04-28 10:40:07
没有必要删除啊...

谢谢你啊
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因何而生，因何而战
9楼2015-04-28 20:19:27
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