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全部 理论与计算方法 程序代码 软件使用与操作 心得、技巧、经验分享 招聘&会议 资源共享 其他 版务
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[热点] 关于核磁制样 chaichai9 2026-10-21 刚刚
【请教】想知道小木虫上有哪位高人知道用什么软件可以进行小分子之间的分子对接？ (6/900) qiviut 2007-12-03 2008-04-05 16:52:10 by haijunniu
生物大分子体系量子化学计算方法新进展 (14/1668) zzgyb 2008-01-01 2008-04-05 14:38:23 by frankdove
量子化学中常用的基组 (9/1595) zzgyb 2007-12-11 2008-04-05 11:22:35 by codyypj
有关分子轨道用原子轨道展开的数学意义 (10/933) zzgyb 2008-01-04 2008-04-05 11:07:31 by frankdove
电子结构计算程序中电子态密度的各种计算方式 (10/1083) zzgyb 2008-01-08 2008-04-04 22:02:46 by linda358
[资源共享] Materials Explorer 4.0 操作指南下载 (+2) (评阅+1) (3/1089) goalry 2008-04-02 2008-04-04 20:02:05 by abinitio
[资源共享] 《化工过程数值模拟及软件》ppt (15/2595) hgtyujun 2008-01-01 2008-04-04 15:22:37 by coolter2001
【求助】请问原子空位supercell的具体步骤是怎样的? (2/471) 0539sfs 2008-04-03 2008-04-04 09:12:32 by 0539sfs
【求助】请教大家这个非线性回归的函数是干什么的? (1/141) chenenlin319 2008-03-27 2008-04-04 08:38:03 by zwjxhzwj
[资源共享] 微扰理论 (0/444) S07111072 2008-04-04 2008-04-04 08:25:40 by S07111072
【求助】origin 作图 (0/181) wxl19830403 2008-04-03 2008-04-03 20:38:13 by wxl19830403
[资源共享] MO and VB (1/498) S07111072 2008-04-03 2008-04-03 20:24:55 by jghe
【求助】分子叠合问题 (2/561) polo1022 2008-04-03 2008-04-03 19:52:23 by polo1022
[资源共享] 好书下载《Molecular Modelling: Principles and Applications》 (11/633) tutu2000 2008-03-02 2008-04-03 15:42:46 by 小聪聪
[其他] [求助]谁有Exploring Chemistry with Electronic Structure Method (2/535) javy 2008-04-02 2008-04-03 15:35:46 by iamsw
[求助]几个概念问题 (5/608) javy 2008-04-03 2008-04-03 15:17:35 by lucywangwang
【求助】怎么计算两组信号什么时候出现偏差 2 (0/147) hanyd 2008-04-03 2008-04-03 14:33:17 by hanyd
origin 作图 (评阅-2) (3/573) wxl19830403 2008-04-03 2008-04-03 13:27:47 by xujc1983
[求助］Vasp运行错误 (4/641) cloudsea163 2008-04-02 2008-04-03 08:31:32 by cloudsea163
[有奖答题]流体力学1【结束】 14 (2/458) zhaott 2008-04-02 2008-04-03 00:26:19 by abcme910
【求助】matlab 课件 谢谢 (2/272) wangyonggui 2008-04-02 2008-04-02 21:11:33 by wangyonggui
Linux与用户有关的命令： (1/628) zuomh 2008-01-04 2008-04-02 14:42:06 by zhaoyan2418
求教siesta中赝势和basis set 的关系 (评阅-2) (3/484) wtianxing 2008-04-02 2008-04-02 14:35:49 by y1ding
分子动力学软件：XMD 交流群 (2/92) goalry 2008-03-21 2008-04-02 11:27:25 by abinitio
[求助]Linux系统下安装gaussian出错 (6/1494) suny2005 2008-03-29 2008-04-02 11:12:38 by xiaowandouer
[其他] 【求助】求助评价线性的模型 (0/165) laomou2003 2008-04-02 2008-04-02 11:02:53 by laomou2003
【讨论】请问在做模拟时有没有人用morse势来模拟金属的行为 (9/1027) li_xinjiang 2008-03-31 2008-04-01 19:39:54 by yzhhlq_1983
【求助】hyperchem中如何升温？ (2/493) coolter2001 2008-03-25 2008-04-01 12:16:20 by coolter2001
[其他] 新来，加入化学计算队伍，请多多指教 (1/174) 王中学 2008-04-01 2008-04-01 10:41:17 by cuihang
关于 化合物 形成能的问题 (评阅-2) (0/189) abinit432 2008-04-01 2008-04-01 10:36:17 by abinit432
[求助] 谁有molden和与它想配套使用的软件 2 (0/215) codyypj 2008-03-26 2008-04-01 09:11:20 by codyypj
【求助】药物计算模拟设计 (3/600) lihecd 2008-03-25 2008-04-01 08:22:05 by wjmed
[求助]虚拟筛选 (评阅-2) (7/1590) mary0312332 2008-03-18 2008-04-01 08:10:15 by wjmed
[求助]autodock中配体原子类型超过6种不能运行？ (2/745) yelverxm 2008-03-21 2008-04-01 08:04:03 by wjmed
[求助]autodock4中电荷的问题 (1/374) jissrain 2008-03-31 2008-04-01 07:42:10 by wjmed
[资源共享] 我的选修课《化学信息与模拟》课件，希望大家喜欢 (3/762) hhkkhhk 2008-03-21 2008-03-31 22:36:28 by xuediandongxi
有人知道砷化钾的能带计算怎么算吗？ 1 (1/253) spkeey 2008-03-31 2008-03-31 21:00:41 by liliracial
【求助】分子的电子密度可视化问题 40 (1/258) GrasaVampiro 2008-03-31 2008-03-31 18:49:09 by yalefield
【求助】请问 这种力学情况怎么算？ (1/167) gggarnet 2008-03-30 2008-03-31 09:01:22 by cuihang
Hyperchem 8.0x的lic文件 (6/311) yuzhan 2007-11-06 2008-03-31 00:31:23 by zijian119
[求助]第一原理计算热力学性质的公式含义 (3/662) seasky1980 2008-03-26 2008-03-30 10:32:23 by dwma667
[求助]Hyper-chem软件 2 (1/269) 郝洁 2008-03-29 2008-03-29 21:19:17 by coolter2001
【求助】求文献一篇！！ (3/302) sw-2384 2008-03-29 2008-03-29 20:59:52 by jghe
【求助】VASP计算的两个问题！ 8 (8/822) q68 2008-03-26 2008-03-29 14:49:22 by q68
【求助】有关proII6.0安装的问题 (1/204) 有弄仫弄 2008-03-28 2008-03-29 10:00:26 by abingchem
请问如何对模拟出来的3D数据进行可视化？ (3/580) binodal 2008-03-28 2008-03-28 20:17:46 by y1ding
【求助】关于matlab小波函数输出的一个问题 (1/245) CXZ257166 2008-03-26 2008-03-28 18:58:58 by dnp
[求助]如何求键能？ (2/683) coolter2001 2008-03-28 2008-03-28 16:56:11 by iamsw
【求助】Materials Expolorer安装文件 (3/499) zzg1982 2008-03-25 2008-03-28 16:36:23 by aylayl08
[资源共享] 求助：谁有Finite Difference Time Domain这本书 (评阅-2) (0/420) direction6 2008-03-28 2008-03-28 12:29:32 by direction6
【求助】：有哪个虫虫有ADF和BAND的中文使用手册 (3/569) tangss1981 2008-03-27 2008-03-28 12:19:14 by tangss1981
【求助】怎样使用macro model进行构象搜索啊？ (0/147) pheonix98 2008-03-25 2008-03-28 11:51:00 by pheonix98
[资源共享] 【求助】有用ILOG的虫友吗 (0/322) zhao_xiuli 2008-03-25 2008-03-28 11:50:16 by zhao_xiuli
[其他] 【求助】ＳＡＳ软件 (0/123) ndyxc 2008-03-26 2008-03-28 11:49:59 by ndyxc
ChemAxon中国----化学信息及其在生物和制药研发中的作用 (评阅+2) (4/942) yalefield 2008-03-28 2008-03-28 11:23:48 by whitewatercn
【求助】半经验量子化学AM1算法和Cerius2计算的差别在哪里 请教达人 有奖问答    ( 1 2 ) (11/986) beyond2046 2008-03-19 2008-03-28 11:06:06 by tianguixin521
【求助】求hyperchem中文帮助 (2/421) coolter2001 2008-03-25 2008-03-27 22:13:56 by coolter2001
[资源共享] origin8.0 + crack (3/1104) wsgchem 2008-03-18 2008-03-27 20:13:15 by userhung
[求助]请教HQSAR (3/412) coco_only 2008-03-12 2008-03-27 19:29:49 by tuna
请问各位大虾，如何学习sybyl比较有效率 (评阅-2) (3/614) gengyue1984 2008-03-23 2008-03-27 18:52:28 by refined2
【求助】nanotube modeler (3/564) wxl19830403 2008-03-26 2008-03-26 23:47:46 by wyl04
【求助】怎样把单个的SMILES文件组合成一个文件 (1/231) 学员uLdGKd 2008-03-25 2008-03-25 16:18:33 by yalefield
求助关于Hyperchem和高斯 1 (评阅-2) (1/331) joy412 2008-03-25 2008-03-25 11:23:33 by 雪狼乖乖
【求助】关于Ansys软件的基础教程 (0/290) yeyoo 2008-03-24 2008-03-25 08:42:47 by yeyoo
【求助】求virtual nanolab的license？？？ (0/434) hitian88 2008-03-24 2008-03-25 08:42:43 by hitian88
【求助】如何计算离子作用半径 (0/164) wagofo 2008-03-20 2008-03-25 08:41:10 by wagofo
【求助】量化计算物质密度 (0/197) 雪狼790 2008-03-19 2008-03-25 08:41:07 by 雪狼790
【求助】怎样用matlab来确定动力学参数？ (1/231) amuvshd 2008-03-07 2008-03-24 22:28:08 by taiwei
【求助】中性和一价负离子具有类似的全局极小结构对光电子光谱实验有好处吗？ 4 (2/328) hairan 2008-03-24 2008-03-24 20:48:33 by cuihang
【求助】 ADF内存/硬盘不够    ( 1 2 ) (10/1075) jghe 2008-03-23 2008-03-24 17:43:30 by jghe
[求助] 在哪儿能试一试ADF (2/271) zhmj 2008-03-24 2008-03-24 11:22:35 by zhmj
【求助】开机启动出现问题 (4/998) liuying287 2008-03-13 2008-03-24 08:58:51 by liuying287
费米面及其构造 (11/1382) zzgyb 2007-12-28 2008-03-24 07:20:39 by sunmuer
计算化学化学简介－普及篇 (7/1074) zzgyb 2007-12-11 2008-03-23 12:33:39 by frankdove
【讨论】请教何谓最大似然函数法！ (2/244) Beijixing-qbz 2007-12-18 2008-03-23 10:10:09 by wxjwq023
【求助】量化计算该从何学起啊？ (3/438) 北京一叶567 2008-03-22 2008-03-22 20:42:58 by SHY31
【求助】linux中文件夹的读写许可中的t是甚么意思？ (2/725) fdtdpc 2008-03-22 2008-03-22 19:08:10 by fdtdpc
【求助】有什么可以对X射线粉末衍射数据进行指标化的软件阿 1 (3/570) jodany 2008-03-21 2008-03-22 14:33:30 by SHY31
物理界的牛人 (6/1526) wsgchem 2008-03-15 2008-03-22 07:19:08 by 子陵263
【求助】DISCOtech相关问题 (1/217) polo1022 2008-03-08 2008-03-22 01:01:17 by wukezhucadd
NBO咋用来能量分解，赠10金币！ (评阅-2) (0/222) zhangfq7112 2008-03-21 2008-03-21 21:03:38 by zhangfq7112
【求助】tab 文件怎样打开 5 (1/209) zdjzc0612 2008-03-21 2008-03-21 19:58:26 by zhougc
脚本文件 (评阅-2) (6/517) wxl19830403 2008-03-20 2008-03-21 18:47:29 by wxl19830403
【求助】linux下安装PWscf 2 (2/981) 学员H1RkcJ 2008-03-21 2008-03-21 13:29:11 by zhougc
【求助】一金币求助文献一篇 (4/289) youmufeng 2008-03-20 2008-03-21 12:33:58 by youmufeng
【求助】如何用Gaussian 或HyperChem来计算电荷密度分布？ (4/1043) chenjing4210 2008-03-19 2008-03-21 09:38:56 by minachem
[求助]hyperchem计算中出现错误 (1/299) coolter2001 2008-03-19 2008-03-21 09:29:38 by minachem
【求助】用什么方法计算分子大小？ (1/287) il701 2008-03-15 2008-03-21 09:00:42 by beyond2046
【求助】 CoMFA中的分子构象的处理 (2/559) polo1022 2008-03-19 2008-03-21 02:23:02 by ky96998
药物在大鼠血浆中药时曲线有三峰，有什么处理软件处理 (评阅-2) (0/222) bo7878 2008-03-20 2008-03-20 20:07:59 by bo7878
【求助】请教分子力学与分子动力学的区别 20 (6/1206) hufeng 2008-03-07 2008-03-20 13:49:43 by sunmuer
[创腾讲座]能源与环境——Materials Studio分子模拟软件应用专题讲座之一 (评阅+3) (0/314) zzhlax 2008-03-20 2008-03-20 09:32:28 by zzhlax
[求助]因子分析后，如何分析各因子对目标变量的贡献？ 15 (7/956) xiguayin 2008-03-19 2008-03-19 22:01:37 by dnp
通过Apabi Reader 3.1借阅的读书如何才能打印 (0/1545) 禄军让 2008-03-19 2008-03-19 17:38:54 by 禄军让
[资源共享] 对于超价化合物定义及成键特征的重新认识 (6/501) zzgyb 2008-01-08 2008-03-19 15:57:00 by zhangzhiy04
[资源共享] 分子动力学软件下载地址 (2/2482) wsgchem 2008-03-18 2008-03-19 15:39:25 by csfn
proII入门教程 (1/550) dgyt2008 2008-03-18 2008-03-19 15:38:51 by csfn
求助 怎样计算分子体积啊 (2/624) polo1022 2008-03-19 2008-03-19 15:32:41 by greatqi
[资源共享] 推荐一个数值计算的好网站！ (1/605) weifengnit 2008-03-19 2008-03-19 15:29:24 by csfn
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