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[热点] 材料专硕322 哈哈哈吼吼吼哈 2026-04-07 刚刚
[Gaussian] 【求助】gaussianview做红外光谱频率分析的问题 (4/397) yiyayi 2008-04-26 2008-04-27 18:38:06 by lihb734
[Gaussian] 【求助】加电场优化中遇见的问题 (9/807) huahua1981 2008-04-22 2008-04-27 17:01:22 by huahua1981
[Gaussian] GaussView Version 4 (5/766) 小红豆 2008-04-25 2008-04-27 09:13:50 by suntao1982
[Gaussian] 【求助】G03W在WindowXP下的并行问题 (9/744) kohn 2008-04-25 2008-04-26 18:12:26 by wxjbuilder
[Gaussian] [求助] 求文献一篇!!! 3 (0/92) zjy1818 2008-04-26 2008-04-26 12:24:34 by zjy1818
【讨论】gromacs小分子预处理中遇到的问题 (0/384) zhlrui 2008-04-26 2008-04-26 10:13:14 by zhlrui
【求助】能用Hyperchen软件做＂汽液相平衡的ＭＣ模拟＂么 (0/100) yucy0402 2008-04-26 2008-04-26 07:20:26 by yucy0402
网上可以下载分子动力学的开放源代码！ (评阅+5) (4/528) wsgchem 2008-03-15 2008-04-25 15:09:45 by abinitio
[Gaussian] [求助]移动原点和坐标轴？ (4/552) spkeey 2008-04-24 2008-04-25 13:57:35 by jjf_sxnu
[Gaussian] [求助]如何写输入文件 (4/682) cjhztt 2008-04-24 2008-04-25 10:10:04 by huahua1981
[Gaussian] 【求助】问大家点问题 (2/336) zhaideming 2008-04-24 2008-04-25 10:05:45 by huahua1981
[Gaussian] 【求助】如何让程序的在做NBO分析的时候打印所有的分子轨道系数 (4/493) hairan 2008-04-15 2008-04-25 09:24:38 by zhangfq7112
[Gaussian] [求助]NBO 关于 化学键 的 问题 3 (2/471) spkeey 2008-04-18 2008-04-25 09:20:34 by zhangfq7112
[Gaussian] 【求助】利用B3LYP 能算第一激发三重态 (4/436) foxinbbs 2008-04-24 2008-04-25 00:40:08 by xjyuefan
[Gaussian] 【求助】关于高斯运算中出现的一个错误 (6/340) 皓儿165 2008-04-21 2008-04-24 19:31:16 by 皓儿165
[Gaussian] [求助]关于键焓和键能的比较所采用的能量选哪个?? 2 (2/639) 木头harry 2008-04-24 2008-04-24 19:13:33 by 木头harry
[Gaussian] 【求助】柔性的scan扫描~！ (1/661) 虚谦 2008-04-22 2008-04-24 19:06:32 by Roseshu
[Gaussian] [求助]absolute energy是指的哪个能量??? (7/610) 木头harry 2008-04-22 2008-04-24 18:08:10 by 木头harry
lammps分子模拟软件的经典好贴【转载：lammps学习指南 】！ (4/1546) dxli75 2008-04-23 2008-04-24 15:30:50 by abinitio
AutoDock软件的下载、安装及使用 (2/2807) stevenabing 2008-04-10 2008-04-24 15:27:36 by abinitio
【求助】有没有MC模拟的应用软件 (评阅+2) (6/494) shoushibo 2008-04-23 2008-04-24 15:26:22 by shoushibo
[Gaussian] 【求助】gaussian报错 (3/272) wagofo 2008-04-24 2008-04-24 15:25:02 by jjf_sxnu
[Gaussian] [求助]CCSD(T)1111出错 (2/267) su571 2008-04-24 2008-04-24 14:51:27 by su571
[Gaussian] [求助]Stoichiometry (2/221) wjxu_59 2008-04-21 2008-04-24 09:12:16 by cuihang
[Gaussian] 【求助】关于在优化过程中冻结坐标 (7/523) zhaohuxian 2008-04-22 2008-04-24 08:09:21 by lixiaona158
[Gaussian] [求助]L1110? (3/394) wjxu_59 2008-04-23 2008-04-23 22:29:43 by wjxu_59
[Gaussian] [求助]gauss怎么让输入是有对称性的？ (5/805) spkeey 2008-04-21 2008-04-23 20:32:00 by jjf_sxnu
Molecular Dynamics Simulation Studies of Surface Contacts (评阅+2) (金币≥2)(3/125) clyy 2008-04-17 2008-04-23 09:43:24 by jlp315
[求助]Docking energy和Binding energy有什么区别？ (2/755) wangliyun 2008-04-01 2008-04-22 22:43:16 by yelverxm
[Gaussian] 【求助】关于激发态优化的问题 3 (3/429) wanshidaji 2008-04-22 2008-04-22 19:52:56 by jghe
[Gaussian] [求助]g98w提示系统找不到指定文件 (2/256) 虚谦 2008-04-22 2008-04-22 16:20:07 by 虚谦
[Gaussian] 【求助】如何简单快捷的进行轨道计算 (6/544) wjxu_59 2008-04-21 2008-04-22 12:35:36 by lixiaona158
[Gaussian] [求助]高斯能算弱酸的电离常数吗？能的话用什么关键词？ (1/126) diy670 2008-04-22 2008-04-22 11:22:47 by diy670
【求助】DOS图怎么看？ (7/2157) leijunfeng 2008-04-13 2008-04-22 08:06:00 by abinitio
[Gaussian] 【求助】在GaussView 中怎样复制整个分子的一部分，然后在粘贴到这个界面上呢？ (6/3630) lixiaona158 2008-04-20 2008-04-22 00:32:54 by neweroica
[Gaussian] [求助]出现waring! (1/93) wjxu_59 2008-04-21 2008-04-21 21:35:14 by wjxu_59
[Gaussian] 【求助】高斯计算中不收敛    ( 1 2 ) (13/1021) huahua1981 2008-04-19 2008-04-21 16:57:35 by 虚谦
[Gaussian] [求助]HOMO-LUMO算出后，电子云分布图如何保存    ( 1 2 ) (12/1429) wjxu_59 2008-04-18 2008-04-21 15:52:17 by huahua1981
[Gaussian] [求助]高斯结构优化 (3/403) wjxu_59 2008-04-20 2008-04-21 15:43:19 by huahua1981
[Gaussian] [求助]如何算键的离解能？（CLO3- = CLO2- + O） (3/425) doublefeng 2008-04-18 2008-04-21 15:18:30 by doublefeng
[Gaussian] [求助]HOMO-LUMO操作过程！！ (5/646) wjxu_59 2008-04-17 2008-04-21 14:36:45 by iamsw
[Gaussian] 【求助】氢键的计算 (7/625) emily66 2008-04-18 2008-04-21 12:51:55 by lei0736
[Gaussian] [求助]igaussian里的SCAN和NBO关键词的详细用法！ (3/423) heavengatester 2008-04-19 2008-04-21 10:53:43 by heavengatester
【求助】关于autodock能量评判方面的请教 (0/127) superwheat 2008-04-21 2008-04-21 06:31:41 by superwheat
[Gaussian] 【求助】大家帮帮忙 谢谢！ (2/219) zhaideming 2008-04-20 2008-04-20 15:55:11 by gaochao85
[Gaussian] [求助]gaussian能计算分子的近红外谱图吗? (2/360) 36du 2008-04-19 2008-04-20 09:52:49 by 36du
[Gaussian] [讨论]高斯运行问题！ (2/433) wjxu_59 2008-04-19 2008-04-19 23:37:36 by wjxu_59
[Gaussian] 【求助】：请高手帮忙看看这个一个负离子在乙睛中的能量计算输入 (2/378) HLQ803 2008-04-19 2008-04-19 18:55:19 by lixiaona158
[Gaussian] 【求助】关于放热还是吸热反应的判断（怎么与实验不符）。 (3/383) doublefeng 2008-04-18 2008-04-19 14:46:10 by doublefeng
THE ART OF MOLECULAR DYNAMICS SIMULATION (1/422) li_xinjiang 2008-04-19 2008-04-19 10:39:31 by li_xinjiang
[Gaussian] 32位XP下用大内存设置为虚拟硬盘能提高计算速度慢？ (评阅-2) (5/607) 狼外婆 2008-04-18 2008-04-19 09:55:27 by imation
[Gaussian] 【求助】使用单机版高斯计算时没有.chk 文件，怎样才能使其出现呢？ (4/1032) lixiaona158 2008-04-14 2008-04-18 15:18:09 by lixiaona158
[Gaussian] 【求助】如何确定双核(多核)金属化合物中金属上的电子自旋?? 1 (2/335) kylin78 2008-04-17 2008-04-18 10:03:05 by kylin78
[Gaussian] 【求助】关于结果中的对称性 (1/127) zhaohuxian 2008-04-18 2008-04-18 09:59:36 by tsihu
[Semi-em ] 【求助】新手请教PM3能量计算问题 (2/367) emily66 2008-04-16 2008-04-18 06:40:03 by emily66
[Gaussian] [求助]2-氯丙酸键能的计算问题 (2/320) 神童熙熙 2008-04-14 2008-04-17 21:32:38 by 神童熙熙
[Gaussian] ［求助］　Ｌ７１６错误 (3/663) 学员5dMass 2008-04-17 2008-04-17 20:38:32 by wanshidaji
[Gaussian] 【求助】如何自定义SCRF中溶液？ 3 (4/407) acnes 2008-04-14 2008-04-17 19:56:50 by tsihu
[Gaussian] 【求助】专业名词翻译 (5/434) 北京一叶567 2008-04-11 2008-04-17 17:03:15 by lihb734
[Gaussian] 【求助】请教高斯出错的解决方案 4 (5/541) wanshidaji 2008-04-17 2008-04-17 16:00:58 by wanshidaji
[Gaussian] 【求助】频率计算得出的熵值是不是统计力学的熵？ (1/309) qianp 2008-04-15 2008-04-17 15:21:03 by coolrainbow
[Gaussian] [求助]Error termination in NtrErr: NtrErr Called from FileIO.是什么错误？ (4/766) tengqf 2008-04-17 2008-04-17 11:10:31 by huahua1981
最新版分子模拟软件-Sachet 1.1.1 (1/211) userhung 2008-04-16 2008-04-17 08:34:14 by luai071
最新免费分子模拟软件 Sachet1.0 (10/951) teddyxing 2008-01-30 2008-04-16 16:59:05 by jiayanhui
【求助】请问namd可以计算金属体系么？ (4/525) easim 2008-03-28 2008-04-16 16:45:30 by cuihang
［求助］dicovery studio的运行问题 2 (1/189) cloudsea163 2008-04-05 2008-04-16 14:34:32 by cloudsea163
[Gaussian] [求助]请教gauss如何做hyperpolarizability (7/802) Roseshu 2008-04-15 2008-04-16 14:33:53 by lihb734
【求助】如何计算内聚能 (1/967) bob0921 2008-04-15 2008-04-16 08:43:09 by lei0736
[Gaussian] 大家 帮帮我 (评阅-1) (1/270) zhaideming 2008-04-14 2008-04-15 15:13:00 by gaochao85
［求助］对关联函数（pcf）【已解决】 18 (4/569) gamma337 2008-04-09 2008-04-15 10:59:51 by yzhhlq_1983
[Gaussian] [求助]Gaussian help (2/220) mengsk 2008-04-14 2008-04-15 08:48:45 by mengsk
[Gaussian] [求助] NMR(耦合常数）计算中的基组使用 (0/228) ypp5181 2008-04-14 2008-04-14 22:19:36 by ypp5181
【求助】分子动力学模拟中实现等压系综的方法 1 (0/151) sunnydragonfly 2008-04-14 2008-04-14 21:33:09 by sunnydragonfly
[Gaussian] 【求助】对称性问题 (4/387) lixiaona158 2008-04-14 2008-04-14 19:26:20 by lixiaona158
【求助】分子模拟界面问题 (2/274) liuyi20040101 2008-04-14 2008-04-14 17:48:46 by sunmuer
[Gaussian] 【求助】酶活性中心结构的提取 (2/404) wanzhoucd 2008-04-12 2008-04-14 16:51:11 by wanzhoucd
【求助】如何建RNA的loop结构 (0/114) xiaoling0523 2008-04-14 2008-04-14 15:16:49 by xiaoling0523
[Gaussian] [求助]由SCAN得到基态 (7/573) su571 2008-04-13 2008-04-14 14:54:20 by su571
[Gaussian] 【求助】G03算单点能时rwf文件不更新？ (2/318) 胭脂。花开 2008-04-11 2008-04-14 09:28:35 by 胭脂。花开
[Gaussian] 【求助】关于关键字dftba 10 (0/118) zhaohuxian 2008-04-14 2008-04-14 09:05:01 by zhaohuxian
[Gaussian] [求助] strong-field ligands (3/371) liutao_jlu822 2008-04-12 2008-04-14 08:41:00 by bwhahaha
【求助】动力学模拟 (2/286) 头头 2008-04-13 2008-04-14 00:29:36 by saitou
[Gaussian] 【求助】求助大家点问题 (3/307) zhaideming 2008-04-12 2008-04-13 21:35:27 by hairan
[Gaussian] 【求助】有3个小问题    ( 1 2 ) 3 (14/1059) erylingjet 2008-04-09 2008-04-12 22:03:39 by tsihu
Lecture Notes on Molecular Dynamics (2/165) wsgchem 2008-03-15 2008-04-12 20:18:11 by hdh912
[Gaussian] 【求助】有问题请教大家 (1/148) zhaideming 2008-04-12 2008-04-12 15:03:45 by liliracial
[Gaussian] [求助] 基组输入问题 (4/695) nature617 2008-04-11 2008-04-12 10:06:10 by nature617
[Gaussian] 【求助】频率计算出错 (金币≥3)(8/208) lcyin 2008-04-09 2008-04-11 22:14:59 by hairan
[Gaussian] 【求助】关于用高斯计算光学带隙 (2/474) zhaohuxian 2008-04-11 2008-04-11 20:24:10 by zhaohuxian
[Gaussian] [求助]优化的一个问题 5 (8/787) zhuoli0412 2008-04-10 2008-04-11 20:20:56 by gaochao85
分子动力学计算软件NAMD (7/1373) wsgchem 2008-03-15 2008-04-10 21:03:03 by adaihao
[Gaussian] 求助 (评阅-2) (金币≥5)(2/97) xingkai-xingkai 2008-04-09 2008-04-10 20:51:19 by xingkai-xingkai
[Gaussian] Gaussian03 说明书(中文使用手册)+初学者使用指导。 (13/2212) mz6699 2007-03-04 2008-04-10 19:50:58 by zgzhang
[Gaussian] [求助]请问Gaussview中的clean在什么时候用好？ (1/158) diy670 2008-04-10 2008-04-10 17:20:43 by liutao_jlu822
求助 (评阅-2) (3/316) 学员rmDwr3 2008-04-09 2008-04-10 10:31:57 by xinkongkong_007
[Gaussian] [求助]找人普及一下IRC的知识！ (1/212) doublefeng 2008-04-09 2008-04-10 08:36:32 by suny2005
[Gaussian] 【求助】如何计算化合物的二面角    ( 1 2 ) 2 (11/1148) lusa 2008-04-09 2008-04-09 18:47:12 by lusa
[Gaussian] [求助］谁能讲一下有关机组的理论知识 (4/523) codyypj 2008-04-04 2008-04-09 17:08:48 by Sunny608
[Gaussian] 【求助】优化的时候用counterpoise=n分成的两部分如多重度不一样怎么处理呢 (8/726) lixiaona158 2008-04-08 2008-04-09 14:08:31 by lixiaona158
关于namd的培训资料教程（从构建到分析全有） (5/945) wsgchem 2008-03-18 2008-04-09 13:06:04 by house
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