LAMMPS的语法中文解释

LAMMPS的语法中文解释
LAMMPS的语法中文解释

lammps做分子动力学模拟时,需要一个输入文

件(input script),也就是in文件,以及关于体系的

原子坐标之类的信息的文件(data file)。lammps在

执行计算的时候,从这个in文件中读入命令,所以对LAMMPS的使用最主要的就是对in 文件的编写和使

用。下面介绍一些关于in文件的事项

λ每一非空行都被认为是一条命令(大小写敏

感,但极少有命令或参数大写的)。

λ in文件中各命令的顺序可能会对计算产生影

响,但大部分情况下不会有影响。

每行后的“λ&” 表示续行(类似fortran)。

λ“#”表示注释(类似bash)。

λ每行命令中的不同字段由空格或者制表符分

隔开来,每个字段可以由字母、数字、下划线、或

标点符号构成。

λ每行命令中第一个字段表示命令名,之后的

字段都是相关的参数。

λ很多命令都是在需要修改默认值的情况下才

特别设置的。

in文件整体来看分为4个部分

1. Initialization

这一部分包含了关于计算体系最基本的信息,

例如:

units: 单位系统(units style),lammps现在提供包

括lj、real、metal、si和cgs几种单位系统。

dimension: 定义了两维或者三维模拟(默认是三

维)。

boundary: 定义了分子动力学体系使用的边界条

件,例如周期性边界条件或者自由边界条件等。

atom_style: 定义模拟体系中的原子属性,这一

命令与力场设置的参数中的原子类型(atom type)不

同。

pair_style: 相互作用力场类型,例如范德化势或者硬球势等。

bond_style: 键合相互作用势类型。

angle_style: 键角作用势类型。

dihedral_style: 二面角作用势类型。

improper_style: 混合作用势类型。

其他还有一些参数设置,例如newton, processors,

boundary, atom_modify等。

2. Atom definition

lammps提供3种定义原子方式:

通过read_data或read_restart命令从data或restart文

件读入,这些文件可以包含分子拓扑结构信息,这

一方法在续算上也很有用。

按照晶格的方式创建原子,这种方式不包含

分子拓扑信息,可能会用到例如如下的一些命令:

lattice, region, create_box, create_atoms。

对已经设置好的原子可以用replicate命令复制后

生成一个更大规模的计算体系。

3. Settings

原子或分子的拓扑信息定义好后,就需要制定

一系列的设置,例如力场系数、模拟参数、输出选

项等。

力场系数可以通过例如这样的一些命令来

定义:pair_coeff, bond_coeff, angle_coeff, dihedral_

coeff, improper_coeff, kspace_style, dielectric, special_

bonds等。实际上力场系数也可以在关于体系的原子

坐标之类的信息的文件(data file)中制定,这样具

体参考read_data命令的相关介绍。

各种模拟参数可以由例如如下这样一些命令来

设置:neighbor, neigh_modify, group, timestep, reset_ timestep, run_style, min_style, min_modify等。模拟过程

中通过compute, compute_modify, variable等一些命令来

制定。而输出选项可以由thermo, dump, restart等一些

命令来设置。

4. Run a simulation

通常run命令被设置在in文件的最后,使用run命

令来开始一个分子动力学模拟的过程。另外,使用

minimize命令来实施能量最小化计算。使用temper命

令来进行复制品交换采样模拟。

其他一些重要的命令被分类列于如下:

Initialization: atom_modify, atom_style, boundary, dimension, newton, processors, units

Atom definition: create_atoms, create_box, lattice,

read_data, read_restart, region, replicate

Force fields: angle_coeff, angle_style, bond_coeff,

bond_style, dielectric, dihedral_coeff, dihedral_style,

improper_coeff, improper_style, kspace_modify, kspace_

style, pair_coeff, pair_modify, pair_style, pair_write,special_bonds Settings: communicate, dipole, group, mass, min_

modify, min_style, neigh_modify, neighbor, reset_timestep,

run_style, set, shape, timestep, velocity

Fixes: fix, fix_modify, unfix

Computes: compute, compute_modify, uncompute

Output: dump, dump_modify, restart, thermo, thermo_

modify, thermo_style, undump, write_restart

Actions: delete_atoms, delete_bonds, displace_atoms,

displace_box, minimize, run, temper

Miscellaneous: clear, echo, if, include, jump, label, log, next, print, shell, variable

关于LAMMPS计算前后的处理问题,计算前

的原子初始形态文件的生成,由read_data读入一个data文件,这个文件包括体系中各个原子的xyz坐标等等相关参数,或者由其他软件生成并修改后符合LAMMPS的输入文件格式生成。而计算后的输出,因为LAMMPS不支持图形输出,需要借助第三方可视化软件实现,例如VMD。LAMMPS的输出文件主要可以分为三种:一种是mmps,这里面记录了整个计算过程屏幕上显示的所有信息,可由thermo、thermo_modify等命令控制;另一种是输出应力、能量、原子位置、速度等等信息,由dump命令控制输出文件;第三种是断点续算的restart文件输出信息,由write_restart命令控制。

(完整版)英语语法专业术语

英语语法专业术语 语法grammar 句法syntax 词法morphology 结构structure 层次rank 句子sentence 从句clause 词组phrase 词类part of speech 单词word 实词notional word 虚词structural word 名词noun 专有名词proper noun 普通名词common noun 可数名词countable noun 不可数名词uncountable no 抽象名词abstract noun 具体名词concrete noun 物质名词material noun 集体名词collective noun 个体名词individual noun 介词preposition 连词conjunction 动词verb 主动词main verb 及物动词transitive verb 不及物动词intransitive verb 系动词link verb 助动词auxiliary verb 情态动词modal verb 规则动词regular verb 不规则动词irregular verb 短语动词phrasal verb 限定动词finite verb 非限定动词infinite verb 使役动词causative verb 感官动词verb of senses

动态动词event verb 静态动词state verb 感叹词exclamation 形容词adjective 副词adverb 方式副词adverb of manner 程度副词adverb of degree 时间副词adverb of time 地点副词adverb of place 修饰性副词adjunct 连接性副词conjunct 疑问副词interrogative adverb 关系副词relative adverb 代词pronoun 人称代词personal pronoun 物主代词possessive pronoun 反身代词reflexive pronoun 相互代词reciprocal pronoun 指示代词demonstrative pronoun 疑问代词interrogative pronoun 关系代词relative pronoun 不定代词indefinite 物主代词possessive pronoun 名词性物主代词nominal possessive 形容词性物主代词adjectival possessive pronoun 冠词article 定冠词definite article 不定冠词indefinite article 数词numeral 基数词cardinal numeral 序数词ordinal numeral 分数词fractional numeral 形式form 单数形式singular form 复数形式plural form 限定动词finite verb form 非限定动词non-finite verb form

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BE-subjunctive be-型虚拟式 object complement 宾语补语 noun phrase of amount or quantity 表示数量概念的名词词组 infinitive 不定式full sentence完全句headword中心词 dynamic verb 动态动词cleft sentence 分裂句main clause主句 nominative absolute construction 独立主格结构direct object 直接宾语 present perfective progressive 现在完成进行体subject complement主语补语 predicate verb 谓语动词determiner限定词ordinal numeral序数词 verbless clause 无动词分句finite verb phrase限定动词词组 possessive pronoun 物主代词gender性main verb 主动词 antecedent先行项subjunctive mood 虚拟式irregular verb 不规则动词root 词根demonstrative pronoun指示代词 semi-auxiliary 半助动词compound complex

sentence 并列复杂句 passive voice 被动态coordinate construction 并列结构 comparative clause 比较分句 indefinite pronoun 不定代词 intransitive verb不及物动词vocabulary词汇bound morpheme粘附词素 uncountable noun不可数名词morpheme词素central determiner中位限定词 indicative mood 陈述式affix 词缀proper noun专有名词 abstract noun 抽象名词phrasal verb 词组动词 notional concord 意义一致原则auxiliary助动词active voice主动态 open class 开放词类linking verb 连系动词historical present 历史性现在时conjunction 连词 unit noun 单位名词reflexive pronoun 反身代词 second person 第二人称unemphatic use非强调性用法 definite article 定冠词basic clause type分句基本

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一、引出开头 1:It is well-known to us that……(我们都知道……)==As far as my knowledge is concerned, …(就我所知…) 2:Recently the problem of…… has been brought into focus. ==Nowadays there is a growing concern over ……(最近……问题引起了关注) 3:Nowadays(overpopulation)has become a problem we have to face.(现今,人口过剩已成为我们不得不面对的问题) 4:Internet has been playing an increasingly important role in our day-to-day life. It has brought a lot of benefits but has created some serious problems as well.(互联网已在我们的生活扮演着越来越重要的角色,它给我们带来了许多好处但也产生了一些严重的问题)5:With the rapid development of science and technology,more and more people believe that……(随着科技的迅速发展,越来越多的人认为……) 6:It is a common belief that……==It is commonly believed that……(人们一般认为……)7:A lot of people seem to think that……(很多人似乎认为……) 8:It is universally acknowledged that + 句子(全世界都知道...) 二、表达不同观点 1:People's views on……vary from person to person. Some hold that……However, others believe that……(人们对……的观点因人而异,有些人认为……然而其他人却认为……)2:People may have different opinions on……(人们对……可能会持有不同见解) 3:Attitudes towards (drugs)vary from person to person.==Different people hold different attitudes towards(failure)(人们对待吸毒的态度因人而异) 4:There are different opinions among people as to……(对于……人们的观点大不相同) 三、表示结尾 1:In short, it can be said that……(总之,他的意思是……) 2:From what has been mentioned above, w e can come to the conclusion that……(从上面提到的,我们可以得出结论……) 3:Taking all these factors into consideration, we naturally/reasonably come to the conclusion that……(把所有的这些因素加以考虑,我们自然可以得出结论……) 4:Hence/Therefore, we'd better come to the conclusion that……(因此,我们最好的出这样的结论……) 5:There is no doubt that (job-hopping)has its drawbacks as well as merits.(毫无疑问,跳槽有优点也有缺点) 6:All in all, we cannot live without……,but at the same time we must try to find out new ways to cope with the problems that would arise.(总之,我们没有……无法生活,但同时我们必须寻求新的解决办法来面对可能出现的新问题) 四、提出建议 1:It is high time that we put an end to the (trend).(该是我们停止这一趋势的时候了)2:There is no doubt that enough concern must be paid to the problem of……(毫无疑问,对……问题应予以足够重视) 3:Obviously ,if we want to do something … it is essential that……(显然,如果我们想要做么事,很重要的是……) 4:Only in this way can we ……(只有这样,我们才能……) 5:Spare no effort to+V(不遗余力的) 五、预示后果

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英语语法专业术语 本次听写要求:挑选部分英语术语打在PPT上,学生按序号写出相应中文术语。(一)词类part of speech 实词notional word ['n?u??n?l] 虚词structural word/ form word (e.g. article preposition conjunction interjection) 派生词derivative [di'riv?tiv, d?'riv?tiv] 复合词compound ['k?mpaund,k?m'paund] 词性part of speech 名词noun 专有名词proper noun 普通名词common noun 可数名词countable noun 不可数名词uncountable noun 单数形式singular form 复数形式plural form ['plu?r?l, 'plur?l] 抽象名词abstract noun [?b'str?kt,'?bstr?kt] 具体名词concrete noun ['k?nkri:t] 物质名词material noun 集体名词collective noun 个体名词individual noun 动词verb 主动词main verb 及物动词transitive verb ['tr?nsitiv, 'tr?ns?tiv] 不及物动词intransitive verb [in'tr?nsitiv, in'tr?ns?tiv] 系动词link verb 助动词auxiliary verb [?:g'zilj?ri] 情态动词modal verb 规则动词regular verb 不规则动词irregular verb 短语动词phrasal verb ['freizl, 'freiz?l] 限定动词finite verb ['fainait] 非限定动词infinite verb ['infinit, 'inf?nit] 使役动词causative verb ['k?:z?tiv] 感官动词verb of senses 动态动词event verb 静态动词state verb 形容词adjective 比较等级degrees of comparison ☆原级positive degree ☆比较级comparative degree

英语语法1术语汇总

BE-subjunctive be-型虚拟式object complement 宾语补语 noun phrase of amount or quantity 表示数量概念的名词词组 infinitive 不定式full sentence完全句headword中心词dynamic verb 动态动词cleft sentence 分裂句main clause主句nominative absolute construction 独立主格结构direct object 直接宾语present perfective progressive现在完成进行体subject complement主语补语predicate verb 谓语动词determiner限定词ordinal numeral序数词verbless clause 无动词分句finite verb phrase限定动词词组 possessive pronoun 物主代词gender性main verb 主动词 antecedent先行项subjunctive mood 虚拟式 irregular verb 不规则动词root 词根demonstrative pronoun指示代词semi-auxiliary 半助动词compound complex sentence 并列复杂句passive voice 被动态coordinate construction 并列结构comparative clause 比较分句indefinite pronoun 不定代词 intransitive verb不及物动词vocabulary词汇bound morpheme粘附词素uncountable noun不可数名词morpheme词素central determiner中位限定词indicative mood 陈述式affix 词缀proper noun专有名词 abstract noun 抽象名词phrasal verb 词组动词 notional concord 意义一致原则auxiliary助动词active voice主动态 open class 开放词类linking verb 连系动词 historical present 历史性现在时conjunction 连词 unit noun 单位名词reflexive pronoun 反身代词 second person 第二人称unemphatic use非强调性用法 definite article 定冠词basic clause type分句基本类型 fractional numeral分数词closed class封闭词类 generic reference 类指derivative noun 派生名词 old English古英语complex sentence复杂句 relative clause 关系分句adverb phrase 副词词组 function word 功能词compound word复合词 countable noun 可数名词genitive noun 名词属格 article 冠词notional subject实义主语interjection 感叹词regular plural 规则复数transitive verb 及物动词 past perfective progressive 过去完成进行体mood 语气 implied conditional 含蓄条件句suffix后缀feminine gender阴性collective noun集体名词post-determiner后位限定词 indirect object 间接宾语principle of proximity就近原则 primary auxiliary 基本助动词sentence 句子 concord一致voice 语态common gender通性 question 疑问句base form原形SVOC主—动—宾—补结构imperative mood 祈使式predeterminer前位限定词 inflectional affix 屈折词缀number数voice态 personal pronoun 人称代词double genitive 双重属格 tense 时mood式ditransitive verb双宾语及物动词

语法解释

被动语态1:英语中语态有两种:主动语态和被动语态。 语态的作用:语态是动词的一种形式,用来说明主语和谓语之间的关系。 语态的选用:如果主语是动作的执行者,谓语用主动语态。 被动语态的基本结构: 1.一般现在时:主语+助动词 Be+及物动词的过去分词一般过去时: 主语+助动词 Be 的过去式 was/were+及物动词的过去分词Eg:(1) This kind of computer is made in that company . (2 ) Flowers were watered yesterday . 2. 以下几种情况用被动语态: ( 1)不清楚谁是动作执行者时.eg:My book has been stolen. (2 )没有必要或不想说出动作执行者时.eg:Flowers are grown well there. (3 )强调动作的承受者时; eg: The CD-ROM has been sold out. 3.及物动词能够成被动语态,不及物动词不能够成被动语态.只有这些,不及物动词与介词或副词构成不可分割的短语,并且带有宾语时,才能用被动语态. Eg: The children are looked after very well in the school . 4.有些动词带有双宾语,变成被动语态时,两个宾语都可以作被动语态中的主语,但间接宾语作主语的较多. Eg; Kitty give me an apple. (改成被动式) An apple is given to me 5.有些动词后接不定式作宾语原可省“to”的,变被动语态时要加上“to” 。 Eg ;Her mother makes her read English once a day 。(变被动式) She is made to read English once a day 。(例如感官动词和使役动词:hear ,watch ,make ,help ,let ,see ,have ……)一些有关被动语态的知识点; 1.一般将来时:will / shall be + 及物动词的过去分词 2.现在进行时:am / is / are being + 及物动词的过去分词 3.过去进行时:were / was being + 及物动词的过去分词 4.现在完成时:have / has been + 及物动词的过去分词 5.过去完成时:had / been + 及物动词的过去分词 : 例如:We clean the classroom every day. 如果主语是动作的承受者,或者说是动作的对象,谓语则是要用被动语态。 例如:The classroom is cleaned every day. 2:被动语态的各种形式 1) am/is/are +done eg:I'm asked to take care of myself. eg:Football is played all over the world. 2)has /have been done eg:This book has been translated into many foreign languages. eg:The prices of many goods have been cut again . 3)am/is /are being done eg:A road is being built around the mountain. eg:Many new houses are being built in this city. 4)was/were done eg1:This house was built in 1958. eg2:His leg was broken in an accident. 5)had been done eg1:A new school had been set up by the end of last year.

英语语法专业术语新

英语语法专业术语 语法 grammar 句法 syntax 词法 morphology 结构 structure 层次 rank 句子 sentence 从句 clause 词组 phrase 词类 part of speech 单词 word 实词 notional word 虚词 structural word 名词 noun 专有名词 proper noun 普通名词 common noun 可数名词 countable noun 不可数名词 uncountable no 抽象名词 abstract noun 具体名词 concrete noun 物质名词 material noun 集体名词 collective noun 个体名词 individual noun 介词 preposition 连词 conjunction 动词 verb 主动词 main verb 及物动词 transitive verb 不及物动词 intransitive verb 系动词 link verb 助动词 auxiliary verb 情态动词 modal verb 规则动词 regular verb 不规则动词 irregular verb 短语动词 phrasal verb 限定动词 finite verb 非限定动词 infinite verb 使役动词 causative verb 感官动词 verb of senses 动态动词 event verb 静态动词 state verb 感叹词 exclamation 形容词 adjective

副词 adverb 方式副词 adverb of manner 程度副词 adverb of degree 时间副词 adverb of time 地点副词 adverb of place 修饰性副词 adjunct 连接性副词 conjunct 疑问副词 interrogative adverb 关系副词 relative adverb 代词 pronoun 人称代词 personal pronoun 物主代词 possessive pronoun 反身代词 reflexive pronoun 相互代词 reciprocal pronoun 指示代词 demonstrative pronoun 疑问代词 interrogative pronoun 关系代词 relative pronoun 不定代词 indefinite 物主代词 possessive pronoun 名词性物主代词 nominal possessive 形容词性物主代词 adjectival possessive pronoun 冠词 article 定冠词 definite article 不定冠词 indefinite article 数词 numeral 基数词 cardinal numeral 序数词 ordinal numeral 分数词 fractional numeral 形式 form 单数形式 singular form 复数形式 plural form 限定动词 finite verb form 非限定动词 non-finite verb form 原形 base form 从句 clause 从属句 subordinate clause 并列句 coordinate clause 名词从句 nominal clause 定语从句 attributive clause 状语从句 adverbial clause 宾语从句 object clause 主语从句 subject clause 同位语从句 appositive clause 时间状语从句 adverbial clause of time 地点状语从句 adverbial clause of place

人教版八年级下册英语语法解析知识重点总结

新目标英语八年级(下)重点短语及句型总 Unit 1 Will people have robots? 1. fewer people 更少的人(fewer 修饰名词复数,表示否定) 2. less free time 更少的空闲时间(less 修饰不可数名词,表示否定) 3. in ten years 10年后(in 的时间短语用于将来时,提问用How soon) 4. fall in love with … 爱上…… 例:When I met Mr. Xu for the first time, I fell in love with him at once. 当我第一次见到许老师,我立刻爱上他。 5. live alone 单独居住 6. feel lonely 感到孤独(比较:live alone/ go alone 等) The girl walked alone along the street, but she didn't feel lonely. 那女孩独自沿着街道走,但她并不感到孤独。 7. keep/ feed a pet pig 养一头宠物猪 8. fly to the moon 飞上月球 9. hundreds of + 复数数百/几百(概数,类似还有thousands of; millions of) 10. the same as 和……相同 11. A be different from B A与B不同 (= There is a difference/ Thgere are differences between A and B) 12. wake up 醒来(wake sb. up 表示“唤醒某人”) 13. get bored 变得厌倦(get/ become 是连系动词,后跟形容词如tired/ angry/ excited 等) 14. go skating 去滑冰(类似还有go hiking/ fishing / skating/ bike riding 等) 15. lots of/ a lot of 许多(修饰可数名词、不可数名词都可以) 16. at the weekends 在周末 17. study at home on computers 在家通过电脑学习 18. agree with sb. 同意某人(的意见) 19. I don't agree. = I disagree. 我不同意。 20. on a piece of paper 在一张纸上 (注意paper/ information/ news/ work/ homework/ housework 等常考到的不可数名词) 21. on vacation 度假 22. help sb with sth/help sb do sth. 帮助某人做某事

英语语法术语的英文名称

英语语法术语的英文名称 名词性从句:Nou n Clauses. 语法grammar 句法syntax 词法morphology 结构structure 层次rank 句子sentence 从句clause 词组phrase 词类part of speech 单词word 实词no ti onal word 虚词structural word 单纯词simple word 派生词derivative 复合词compound 词性part of speech 名词noun 专有名词proper noun 普通名词com mon noun 可数名词countable noun 不可数名词uncountable noun 扌由象名词abstract noun 具体名词concrete noun 物质名词material noun 集体名词collective noun 个体名词in dividual noun 介词prepositi on 连词conjun cti on 动词verb 主动词main verb 及物动词transitive verb 不及物动词intransitive verb 系动词link verb 助动词auxiliary verb 情态动词modal verb 规则动词regular verb 不规则动词irregular verb 短语动词phrasal verb 限定动词finite verb 非限定动词infinite verb 使役动词causative verb 感官动词verb of senses 动态动词eve nt verb 静态动词state verb 感叹词exclamation 形容词adjective 畐恫adverb 方式副词adverb of manner 程度副词adverb of degree 时间副词adverb of time 地点副词adverb of place 修饰性副词adjunet 连接性副词conjunet 疑问畐U词interrogative adverb 关系副词relative adverb 代词pronoun 人称代词personal pronoun 物主代词possessive pronoun 反身代词reflexive pronoun 相互代词reciprocal pronoun 指示代词dem on strative pronoun 疑问代词interrogative pronoun 关系代词relative pronoun 不定代词indefinite pronoun 物主代词possessive pronoun 名词性物主代词nominal possessive pronoun

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