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[热点] 所感 JXMT 2026-01-16 刚刚
[Gaussian] 求助PED(potential energy distribution)分析振动光谱，奖金币10个 10 (6/563) wanshidaji 2008-01-09 2008-02-24 19:14:37 by ppshanshanqiu
[求助][软件 hyperchem] 什么软件可以模拟分子的紫外光谱 (5/601) xuecat 2008-02-23 2008-02-23 20:44:48 by hairan
[求助]Hyperchem的平衡常数计算功能 (0/42) yytsnake 2008-02-23 2008-02-23 19:53:26 by yytsnake
[求助〕hyperchem计算光谱需要什么配置的计算机 (1/155) xuecat 2008-02-23 2008-02-23 11:14:58 by beefly
[Gaussian] Gaussian-1 (G1)方法的处理步骤 (1/181) waterdp510 2008-02-22 2008-02-22 21:47:14 by 小红豆
[Gaussian] [求助]关于高斯计算出的红外谱 (5/563) mjk8285 2008-02-15 2008-02-22 18:44:13 by snoopyzhao
[Gaussian] [求助]算出的NMR结果怎么看，质谱能否模拟 (3/403) 王闯 2008-02-19 2008-02-22 17:41:52 by ppshanshanqiu
[Gaussian] 关于频率计算的校正因子 (1/240) ppshanshanqiu 2008-02-22 2008-02-22 17:38:24 by ppshanshanqiu
[Gaussian] 密度矩阵 (1/161) mengsk 2008-02-20 2008-02-22 15:59:52 by mengsk
求助 (评阅-2) (1/116) lywhit 2008-01-14 2008-02-21 14:24:56 by ccw531
推荐一篇优秀论文【已搜无重复】 (评阅+3) (0/340) HiPC 2008-02-20 2008-02-20 18:41:54 by HiPC
[关贴][求助]怎样进行模拟？ (1/149) bioinflab 2008-02-15 2008-02-18 16:53:11 by chongzi728
【求助】请问想做长时间和大能差的蛋白质分子反应哪种软件合适？ (2/120) moueor 2008-01-18 2008-02-18 16:45:31 by mangyu008
[Gaussian] Gaussian软件学习交流 (0/943) xalixp 2008-02-03 2008-02-18 16:35:26 by xalixp
[Gaussian] Gaussian配合物计算求助 (6/871) p30 2008-01-31 2008-02-16 10:56:21 by beefly
推荐一个MD结果分析用脚本网站 (评阅+2) (2/602) itismineok 2008-02-12 2008-02-14 16:00:56 by weishenme
[Gaussian] [求助]： 晶体能量计算出错！！！ (6/531) zjy1818 2008-02-02 2008-02-12 23:18:42 by zjy1818
[Gaussian] 交流一下大家都用Gaussian 做那些工作 (2/189) codyypj 2008-02-06 2008-02-08 23:06:37 by hhpyxysty
[Gaussian] 求助 计算单点能 (9/793) ducer001 2008-02-04 2008-02-05 09:11:31 by ducer001
[Gaussian] 【求助】如何用gaussian优化带电分子的构型 (5/807) 王闯 2008-02-03 2008-02-04 13:46:29 by miaochangqing
[求助]跑分子动力学的目的是什么？ (5/700) tpp001 2008-01-17 2008-02-02 16:04:58 by jinzslw
【讨论】理论计算出路在哪里啊？    ( 1 2 3 4 ) (评阅+2) (35/2451) zhaoguodong 2007-09-30 2008-02-01 18:47:27 by jun.wang
[ChemOff ] 求助：chemoffice画tween结构式 (1/141) taowanjun1223 2008-01-31 2008-02-01 18:43:07 by montclimber
对MD计算,大家都常用的什么软件    ( 1 2 3 ) (24/2282) tpp001 2007-11-14 2008-02-01 15:49:49 by allenym
请教一些分子描述符怎么计算？用什么软件可以计算？ (4/966) taowanjun1223 2008-01-26 2008-02-01 11:27:05 by alicew
[Gaussian] 请教：如何画富勒烯的平面连接图? (0/74) raohuoyu 2008-01-24 2008-02-01 11:11:40 by raohuoyu
[Gaussian] 求助Exploring Chemistry with Electronic Structure Methods电子书 (金币≥5)(9/219) miao1980 2008-01-28 2008-01-31 19:31:38 by wangruicun
高分子共混模拟请教 (2/170) quantumren 2008-01-28 2008-01-29 16:38:02 by SZUKkboy
[Gaussian] [求助]Gaussian计算出错 2 (7/1061) xiaxue_121 2008-01-25 2008-01-26 21:26:33 by hairan
[Gaussian] [新手求助]频率计算 (2/208) parallel 2008-01-25 2008-01-26 10:55:15 by hairan
[Gaussian] [求助]GaussView打开out文件时出错 (6/781) emily66 2008-01-23 2008-01-25 23:35:10 by emily66
[Gaussian] 高斯激发态请教 (5/591) javy 2008-01-24 2008-01-25 17:24:39 by suntao1982
[Gaussian] Gaussian03 and Gaussview 使用指导 (31/5018) mz6699 2007-03-03 2008-01-23 23:02:20 by juliasong
[Gaussian] gaussview安装启动警告 (7/899) 36du 2007-12-07 2008-01-23 23:00:33 by emily66
[Gaussian] 请删帖！    ( 1 2 ) (69/7919) dota 2007-02-09 2008-01-23 22:56:39 by emily66
[Gaussian] [求助] 请问如何保存chk文件 (3/421) emily66 2008-01-23 2008-01-23 22:51:13 by emily66
[Gaussian] 【求助】新手请教高斯计算问题 (9/710) herosmzd 2008-01-19 2008-01-23 12:45:49 by herosmzd
[Gaussian] 在GAUSSIAN中计算两个分子的作用情况，怎样把两个分子放在同一个窗口下？ (评阅-2) (8/2779) xiaoyuexin 2007-12-07 2008-01-23 11:23:58 by suntao1982
[Gaussian] [求助] gaussian出现下面出错信息! (4/408) tpp001 2008-01-22 2008-01-23 10:28:25 by tpp001
[Gaussian] 请教gaussian如何计算分子体积？ (评阅+1) (7/1133) liyzlyz 2007-12-25 2008-01-23 00:36:15 by emily66
分子动力学模拟群(50672068) (评阅+2) (3/447) 82年的纯净水 2008-01-22 2008-01-22 22:49:43 by cuihang
[Gaussian] [求助]计算分子最优化结构 8 (6/631) vechov 2008-01-20 2008-01-22 18:39:34 by herosmzd
[Gaussian] 求助:swizard 怎么用不了 (2/180) lindongcheng 2008-01-21 2008-01-22 12:19:47 by beefly
【求助】：径向基人工神经网络编程的问题 (2/188) juju550 2008-01-16 2008-01-21 10:29:16 by juju550
[Gaussian] [求助]晶体文件如何作为输入文件 (2/338) cjhztt 2008-01-16 2008-01-17 14:59:52 by xiaokeaini83
[Gaussian] 求助--哪里可以下载免费的Gaussian98/03和动力学模拟软件？ 10 (3/541) 好教授 2007-10-25 2008-01-17 14:44:18 by xiaokeaini83
求助高斯频率计算 (8/809) xiaokeaini83 2007-12-05 2008-01-17 11:11:18 by xiaokeaini83
[Gaussian] 请教:计算AlTc的光谱项 (2/154) su571 2008-01-10 2008-01-17 08:35:48 by su571
[Gaussian] 求助高斯计算后如何把分子的轨道图显示出来    ( 1 2 3 ) (20/1902) liuyanzhu_79 2007-11-07 2008-01-16 23:28:09 by knight1014
[Gaussian] 【新虫求助】关于计算键能 (5/505) zhaohuxian 2008-01-16 2008-01-16 22:34:50 by woxiangfei
[Gaussian] [求助] 一个关于基组的问题 (6/311) sandf 2008-01-15 2008-01-16 12:38:56 by sandf
[Gaussian] 求助：计算溶剂化效应出错 (1/244) polymer762 2008-01-10 2008-01-16 10:32:42 by wanshidaji
The Art of Molecular Dynamics Simulation 2nd 附带的程序 (6/928) yishen 2007-12-17 2008-01-15 20:24:18 by yishen
外行求助： 用什么软件可以看短肽的结构 (1/130) ReoPro 2008-01-14 2008-01-15 16:00:59 by alwens
[Gaussian] 【求助】gaussian03 安装问题 (1/232) flash8407 2008-01-09 2008-01-14 15:35:12 by shalene
[Gaussian] 求助N-甲基吡咯烷酮溶剂的计算模型 (评阅+1) (4/440) iamshuiwu 2008-01-04 2008-01-14 11:00:53 by tpp001
[Gaussian] 自旋污染求助 (2/385) jghe 2008-01-12 2008-01-13 20:31:57 by jghe
请教chem office 中gauss计算问题 (0/180) Lucylee 2008-01-10 2008-01-13 14:17:32 by Lucylee
分享一个关于CSD的文献 (3/240) mjp0123456 2008-01-11 2008-01-13 09:57:52 by fox-fox
[Gaussian] 【求助】请教gauss优化问题 (4/482) jun_2523 2007-09-23 2008-01-12 15:20:17 by wanggang126
[Gaussian] 【求助】Gaussian中计算的默认步骤问题！！ (4/439) flash8407 2008-01-12 2008-01-12 11:03:36 by tpp001
[求助]哪位用过NAMD？ (1/173) anquren 2008-01-11 2008-01-11 23:03:59 by shalene
[Gaussian] [求助]关于gaussian计算中内存和cpu的使用 (8/986) xiaxue_121 2008-01-10 2008-01-11 17:34:34 by xiaxue_121
[Gaussian] [求助]在进行溶剂化效应计算时出错 (2/246) polymer762 2008-01-07 2008-01-11 00:03:40 by knight1014
[Gaussian] 【求助】算反应过渡态时，gaussian频率分析 (6/914) tjbj 2007-12-04 2008-01-10 21:59:10 by knight1014
[Gaussian] 新手紧急求助Gaussian计算问题 (3/341) Lucylee 2008-01-10 2008-01-10 21:45:37 by hairan
为什么要无量纲化？ 2 (3/1965) goalry 2007-12-20 2008-01-10 08:44:46 by Li_Yingnan
[Gaussian] Gaussian里能否求自由基的能量 (6/1237) physchemboy 2007-07-01 2008-01-10 00:00:30 by woxiangfei
[Gaussian] 紧急求助高斯结构优化过程SCF问题 (3/459) xiguatailan 2008-01-08 2008-01-09 14:08:48 by xiguatailan
[其他] 【求助】Materials Explorer使用【完毕】 5 (2/358) goalry 2007-12-09 2008-01-08 20:09:59 by soliton
【求助】关于约束条件？ 4 (评阅+1) (1/213) goalry 2007-12-24 2008-01-06 22:53:24 by csfn
gromacs能搞到粘度数据吗 5 (评阅+1) (0/198) cutebear 2008-01-03 2008-01-06 18:20:00 by cutebear
求助:materials explorer 下载 (0/204) ilovexiaomucun 2008-01-06 2008-01-06 01:19:06 by ilovexiaomucun
materials explorer 4.0安装 (2/302) sgyin 2008-01-04 2008-01-06 00:53:40 by ilovexiaomucun
分子动力学能不能算金属的扩散系数？    ( 1 2 ) 1 (评阅+1) (10/950) goalry 2008-01-01 2008-01-04 21:36:28 by 小笨虫
[Gaussian] 求gaussian03 user's reference（英文版） (评阅+1) (6/598) wuyk 2007-12-29 2008-01-04 16:41:19 by zzgyb
[Gaussian] 请问:Exploring Chemistry with Electronic Structure Methods的输出文件有吗? (评阅+1) (2/314) 隆科多 2008-01-03 2008-01-03 18:52:08 by zyy816
如何计算分子间的静电力 (评阅+1) (2/308) yuanmuqiuyu 2008-01-02 2008-01-02 22:27:31 by yuanmuqiuyu
各位同仁，新年快乐！ (评阅+1) (5/306) soliton 2008-01-01 2008-01-01 23:24:33 by fengxinglie
谁能下到<<计算材料科学 >>这本书? (评阅+1) (4/701) eboat 2007-12-31 2007-12-31 21:44:27 by 思念风的雨
[Gaussian] 求助:DFT中的PBE and BLYP (评阅+1) (7/1585) zhaolz 2007-12-30 2007-12-31 12:30:54 by zhaolz
如何大规模自动处理pdb文件为dock筛选    ( 1 2 ) (11/781) javacfish 2007-12-28 2007-12-29 14:00:01 by alwens
[Gaussian] PCM溶剂效应原理及计算实例 (评阅+4) (金币≥5)(1/203) 小红豆 2006-03-21 2007-12-28 18:12:43 by kn_yao
分子动力学问题求助！！ 2 (2/257) goalry 2007-12-25 2007-12-28 15:01:02 by sheath
什么是对关联函数？ (6/1297) goalry 2007-12-09 2007-12-28 13:02:02 by lei0736
弱问个基组问题 (1/107) mplanck 2007-12-25 2007-12-28 12:59:07 by mplanck
[Gaussian] 求助Gaussian03W 不能运行的问题 (3/427) kohn 2007-12-28 2007-12-28 11:46:46 by lywhit
求助:MOPAC及其CAChe问题 (6/615) yanghai1001 2007-12-26 2007-12-27 23:17:21 by yanghai1001
我的程序出现如下错误，帮忙给看看！！ (评阅+1) (1/136) goalry 2007-12-25 2007-12-27 21:24:02 by goalry
求 Cu和Si的相互作用势函数及参数 1 (评阅+1) (8/631) jiayanhui 2007-12-24 2007-12-27 14:48:05 by lei0736
[Gaussian] 求助高斯计算 (7/545) sbfan 2007-12-26 2007-12-27 14:04:42 by sbfan
求助：在cygwin中怎么安装linux下的castep (1/191) xiekf1985 2007-12-10 2007-12-27 13:24:11 by njg111
[Gaussian] 用Gaussian计算电子激发态方法简介及技巧 (评阅+3) (3/1881) wqd198686 2007-05-04 2007-12-26 21:15:59 by zeng-lq
中科院金属研究所急招理论计算人员 (5/624) 沙漠海 2007-12-21 2007-12-26 15:41:31 by 沙漠海
[ChemOff ] [求助]怎样在chem3D中用Cu16 原子簇模拟（111）晶面？ 10 (评阅+1) (2/141) tymnj 2007-12-25 2007-12-26 01:57:23 by tempusers
请教高手这是什么意思啊?如何设置? (2/168) zuozhijun5134 2007-12-21 2007-12-25 00:20:15 by dading43
在分子动力学中为什么不用考虑分子间的量子效应？ 1 (9/1024) goalry 2007-12-21 2007-12-24 21:43:36 by wjwzl
[Gaussian] 高斯输入文件中自旋多重度的决定 (2/642) tsihu 2007-12-23 2007-12-24 11:37:24 by tsihu
请大家推荐个功能强的分子动力学软件！ (评阅+1) (3/411) eboat 2007-12-22 2007-12-23 10:50:40 by gulin98
什么是均方位移？ 2 (1/2647) goalry 2007-12-21 2007-12-21 13:10:27 by tobyjerry
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