24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 订阅

管理团队 (金币库 94062.1 充值 )

主管区长：
月只蓝小红豆
主管版主：
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
905190/91首页上一页868788899091下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务

存档说明

  • 提示：您目前浏览的是本版块存档区的帖子列表。点击这里进入本版块最新列表
    • 回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
    [热点] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-08 刚刚
    [MS] [求助]MS4.1的Linux版本的运行脚本问题 (2/407) wexondft 2008-01-28 2008-01-31 10:04:51 by wexondft
    [MS] [求助]关于MS算相变 (4/812) feier1029 2008-01-16 2008-01-27 10:38:59 by ghzhong
    [MS] 求助！请问dmol算CO频率如何校正？ 10 (2/505) duoruimi 2008-01-13 2008-01-27 08:40:20 by zhengjinde
    [MS] 求助:ms用amorphous cell算的时候出现错误是什么意思 (评阅+1) (1/1019) spacewangzi 2008-01-04 2008-01-26 22:16:22 by spacewangzi
    [MS] 求助:如何将很多小分子中的特定原子全部选中 (1/439) 小蓝8785 2008-01-11 2008-01-26 21:52:36 by zzgyb
    [MS] 　　　多　经典　好书　在　材料计算　版块　快去看看吧 (1/281) 心宁 2008-01-26 2008-01-26 18:42:29 by haishenhang
    [MS] [求助]请教k点测试 1 (6/1059) 学员H1RkcJ 2008-01-15 2008-01-26 11:04:55 by yongliu.yl
    [MS] 请教关于MS被中断问题 (3/633) cocogol 2008-01-25 2008-01-25 14:33:55 by csfn
    [MS] 求助：Materials studio 4.1 的下载连接 (5/1150) knight-kill 2007-11-10 2008-01-24 21:08:45 by l_quanshen
    [MS] 新建了一个MS群 (评阅+3) (0/419) zuozhijun5134 2008-01-24 2008-01-24 14:33:52 by zuozhijun5134
    [MS] 【求助】怪事天天有：MS并行的时候不能主节点和副节点一起算 (3/507) vegalew 2008-01-23 2008-01-24 09:46:31 by 心宁
    【求助】怎么将VASP的POSCAR文件转为MS的.CAR文件? (1/462) chemofish 2008-01-23 2008-01-23 21:22:02 by csfn
    [MS] 绝对好用——750MB的大礼包 Accelrys MS Modeling 3.1英文版 (4/1279) laxlax999999 2007-01-26 2008-01-21 19:18:46 by zxb0412
    [MS] [求助]什么是环绕数？？ (2/344) wangyujia 2008-01-14 2008-01-19 09:06:35 by wangyujia
    [MS] [求助]MS 4.1 的兼容性问题 (2/486) vegalew 2008-01-18 2008-01-19 00:24:50 by vegalew
    【求助】Castep 各原子的分态密度怎么得到啊 1 (5/1041) cat2005 2008-01-13 2008-01-14 10:44:16 by huahua9700
    【求助】金属声子谱 (4/574) 学员H1RkcJ 2008-01-10 2008-01-14 00:19:55 by carlon
    [MS] 求助：如何在DMol3中建立纳米管的超晶包结构亚？ (3/383) 378287892 2008-01-09 2008-01-13 19:55:14 by 378287892
    [MS] 【求助】如何在castep中构建非化学计量比化合物的晶胞？    ( 1 2 ) 1 (11/1117) gkd_0000 2008-01-10 2008-01-13 15:02:33 by y1ding
    [MS] 求助：如何把第一性计算应用到PN结，晶体管中？ (1/486) hitian88 2008-01-09 2008-01-13 14:59:26 by y1ding
    [MS] ［求助］MS中如何求功函数 (1/512) lightgjx 2008-01-07 2008-01-13 14:57:26 by csfn
    [MS] 关于MS中的 orbital 分析 (5/1057) dlzhbb 2007-12-28 2008-01-11 14:15:22 by zzgyb
    【求助】有关vasp运行的几个问题    ( 1 2 ) 40 (10/1212) q68 2007-12-16 2008-01-10 17:21:52 by fegg7502
    [MS] [求助]各位高手，我的ms安装后不能使用，咋办 (3/443) TYHB 2008-01-10 2008-01-10 14:43:54 by Hellen210.46
    [Vasp&Me ] 建议增加VASP模块    ( 1 2 ) (评阅+2) (11/760) q68 2007-12-09 2008-01-10 12:07:57 by vegalew
    [MS] K-point和 energy cut-off的收敛性测试是什么 (2/1077) yinboseusm 2008-01-09 2008-01-09 18:38:24 by yinboseusm
    【求助】请问Castep是的设置中能设置温度压力吗？ (2/624) ruizebao 2008-01-09 2008-01-09 11:52:51 by ruizebao
    [MS] 【求助】CASTEP计算结构优化 (2/493) linlin_phys 2008-01-08 2008-01-09 10:23:13 by zw_tju
    [MS] 不同版本的计算结果怎么不一样？ (3/580) 学员H1RkcJ 2008-01-08 2008-01-08 15:33:28 by yhjiangshiyu
    【求助】MS安装后吧能导入软件中自带的结构？ (2/548) 378287892 2008-01-06 2008-01-08 13:01:31 by 378287892
    [MS] linux下castep续算问题（已解决，取消，请版主删贴） (评阅+1) (2/432) nanoeer 2008-01-04 2008-01-08 10:41:09 by csfn
    [MS] DOS分析中的疑问 (评阅+1) (8/1368) fengyidai 2008-01-04 2008-01-08 08:21:19 by fengyidai
    【求助】k point的设置 (金币≥1)(5/247) 春儿 2007-12-13 2008-01-07 23:24:57 by chunwang
    [MS] [求助]cannot find parameters for oop (4/301) mengsk 2007-12-15 2008-01-07 08:48:29 by lqy7606
    [MS] 求助：在castep中能改变价电子的数目吗？ (2/591) wangfanhjb 2008-01-05 2008-01-06 12:17:38 by wangfanhjb
    【求助】各位高手，我在计算是cpu只有一盒在算 (评阅+1) (5/606) TYHB 2008-01-04 2008-01-06 08:42:31 by TYHB
    [MS] 构造晶体时如何确定空间群 (评阅+1) (6/1326) 小蓝8785 2008-01-04 2008-01-05 11:01:49 by chunwang
    [MS] [求助]MS中的DMol3并行运行问题 (评阅+1) (3/579) wexondft 2008-01-03 2008-01-05 08:25:03 by zhdgzhdg
    [MS] 为什么运行Materails-Studio中的CASTEP时显示“拒绝的权限” (评阅+1) (5/611) 小蓝8785 2008-01-02 2008-01-04 21:35:44 by 小笨虫
    [MS] 有没有用Materials-Studio做过分子间氢键模拟的 (评阅+1) (5/757) 小蓝8785 2007-12-31 2008-01-04 17:10:19 by zzgyb
    [MS] 【求助】H2-I2系统 PVT 气相结晶 (评阅+1) (0/234) vincentluo907 2008-01-04 2008-01-04 16:49:49 by vincentluo907
    [MS] 如何选择势能模型？ 6 (评阅+1) (6/988) fah 2008-01-03 2008-01-04 12:18:32 by fah
    [MS] material studio,安装完毕,但是输入结构后不能run    ( 1 2 3 ) (28/2641) tpp001 2007-10-23 2008-01-02 21:06:48 by white2004
    [MS] [求助]Linux上MS的安装问题 (5/829) wexondft 2007-12-28 2008-01-02 09:03:03 by wexondft
    [MS] 【求助】悬空键和表面过电荷怎么算 (3/579) yhjiangshiyu 2007-12-11 2008-01-01 19:15:44 by Hellen210.46
    [MS] 求助计算方法 (评阅+1) (4/786) slogger 2007-12-25 2007-12-31 22:09:56 by slogger
    [MS] 求助有MS并行计算经验的朋友解答一下 (3/575) vegalew 2007-12-27 2007-12-29 11:54:01 by lightgjx
    [MS] CASTEP能算pdos的自旋情况吗 (评阅+1) (5/768) fengyidai 2007-12-29 2007-12-29 11:00:59 by carlon
    [MS] 大家帮忙看看这是什么问题 (4/599) zuozhijun5134 2007-12-28 2007-12-28 19:14:22 by yhjiangshiyu
    [MS] 计算中出现的问题 (2/356) buble 2007-12-28 2007-12-28 18:07:28 by carlon
    [MS] 新手请教几个不专业的问题 (4/706) fyang 2007-12-27 2007-12-28 09:08:40 by y1ding
    [MS] 请教：用ＣＡＳＴＥＰ计算稀磁半导体的问题    ( 1 2 ) (11/977) yemaiweiwei 2007-12-11 2007-12-28 01:58:27 by totem
    [MS] 空气、水蒸气物性计算 (6/1010) wjhx216 2007-11-30 2007-12-27 23:07:37 by nanost
    [MS] 用什么软件可以精确得到价带顶的能量值（半导体和金属都考虑） (3/536) njg111 2007-12-27 2007-12-27 19:38:51 by spur
    [MS] castep中的potential (2/684) njg111 2007-12-27 2007-12-27 12:21:06 by spur
    [MS] 在用CASTEP计算材料空位缺陷时如何才能实现只取一个空位呢？    ( 1 2 ) (评阅+1) (10/1464) 春儿 2007-12-24 2007-12-27 12:03:44 by njg111
    [MS] 求教：用于MS计算的工作站应该买啥样的？ (1/324) LeeMay 2007-12-27 2007-12-27 10:23:30 by dzlqust
    [MS] Dmol3里面 怎样固定一部分原子优化结构的 (7/2439) ustc 2007-12-16 2007-12-26 22:52:44 by niliu
    【求助】MS是否可以做原子数在10-20个左右的簇合物的结构模拟    ( 1 2 ) (18/1572) sandf 2007-12-23 2007-12-26 14:58:36 by hairan
    [MS] MS 41 License    ( 1 2 ) (评阅+2) (14/2237) cyfjkf 2007-10-31 2007-12-26 14:51:33 by elexware
    [MS] ms discover停电后如何处理 (评阅+1) (6/817) imation 2007-12-25 2007-12-26 10:10:03 by imation
    [MS] MS并行计算问题 (6/1081) nanoeer 2007-08-16 2007-12-25 20:51:45 by zhuly
    [MS] 请问MS计算能带的问题    ( 1 2 ) (11/1503) liusanbing 2007-11-21 2007-12-25 18:05:31 by 春儿
    【求助】什么是Overlap populations？ (5/762) zuozhijun5134 2007-12-05 2007-12-25 18:04:01 by 春儿
    [MS] 求助:分析gaussian计算的红外谱图误差 (5/834) 36du 2007-12-11 2007-12-25 14:06:51 by hdh912
    [MS] MS计算结果偏大有什么解释吗?    ( 1 2 ) (14/1223) fengyidai 2007-12-17 2007-12-25 08:03:20 by fengyidai
    [MS] 急求－－－哪位大侠可以帮帮忙用castep算个体系？    ( 1 2 ) 200 (10/991) nanoeer 2007-12-22 2007-12-25 07:58:32 by fengyidai
    [MS] 用MS需要什么样的配置？谢谢！ (7/1208) buble 2007-12-17 2007-12-24 18:21:16 by carlon
    [MS] 请教有关原子固定的问题 (评阅+1) (3/465) tempusers 2007-12-24 2007-12-24 18:17:18 by carlon
    [MS] 请教高手计算中出现的问题 (评阅+1) (7/999) buble 2007-12-24 2007-12-24 15:01:21 by zhuly
    [MS] 如何将MS的car文件->xyz文件 (6/1735) fdtdpc 2007-12-15 2007-12-23 17:26:39 by vegalew
    [MS] 如何模拟液态材料？ (3/461) fah 2007-12-20 2007-12-23 09:22:13 by fah
    [MS] 大吼一声：Dmol计算的频率如何看明白啊？ (7/1320) 小猫钓鱼 2007-12-12 2007-12-21 12:09:15 by carlon
    [MS] 高手请教：怎样模拟均相催化反应？ (0/265) winsci 2007-12-21 2007-12-21 11:45:47 by winsci
    [MS] 请教计算中出现的问题 (6/688) buble 2007-12-15 2007-12-21 11:09:21 by carlon
    [MS] 急求化学软件《分子模拟》ACCELRYS DISCOVERY STUDIO V1.6 (6/860) qxf-1983 2007-10-31 2007-12-20 16:14:40 by shenghaisi
    [MS] Discover做动力学模拟 (7/935) mengsk 2007-12-09 2007-12-19 21:07:02 by tpp001
    [MS] 软件中的对称性是怎么回事？ (5/727) tempusers 2007-12-18 2007-12-19 13:55:44 by lirwx
    [MS] 请教：MS中DPD模块的重新计算的问题 (4/644) huaxingjin 2007-11-12 2007-12-18 22:45:06 by xiaoluuzhu
    [MS] 如何获得LUMO和HOMO？ (7/1512) qiangwxr 2007-12-17 2007-12-18 21:13:29 by cationly
    [MS] MS画图无法显示分子形状?是显卡还是什么问题啊? (1/560) cutebear 2007-12-18 2007-12-18 15:49:24 by csfn
    [MS] 求Materials Studio的中文说明文档。 (1/412) goalry 2007-12-17 2007-12-17 10:53:30 by 小红豆
    [MS] [关贴]请问MS做小分子吸附 10 (5/1098) liusanbing 2007-12-05 2007-12-15 08:17:40 by lightgjx
    [MS] 问大家一个问题,关于material studio的 1 (3/582) cssun 2007-12-11 2007-12-14 20:11:26 by 元小雪
    [MS] MS无法收敛    ( 1 2 ) (12/1628) fengyidai 2007-11-14 2007-12-14 14:23:29 by buble
    [MS] 在fcc晶格中的四面体位置随机加入一定量的缺陷 (7/887) niansanlang 2007-12-10 2007-12-13 15:03:59 by totem
    [MS] 咨询Materials studio 安装的问题 (7/990) hjlyyc 2007-12-12 2007-12-13 11:10:00 by hjlyyc
    请问VASP从哪个版本开始支持四核(单路)的 谢谢 (6/515) wuchenwf 2007-12-11 2007-12-12 16:34:30 by wuchenwf
    [MS] 操作系统对CPU的管理 (6/1014) imation 2007-12-07 2007-12-11 23:41:25 by imation
    [MS] 请教关于MS castep的几个问题    ( 1 2 3 ) 25 (21/2347) cometring 2007-11-28 2007-12-11 15:50:22 by buble
    [MS] 求助MS安装问题 (7/1347) changeyourmind 2007-08-22 2007-12-11 09:32:54 by lvjin
    [MS] 求助，MS装不了 (4/667) 阿土仔 2007-12-07 2007-12-11 09:16:17 by xinzhaoyang
    [MS] 【调查】大家都用Materials Studio 做那些方面的计算？    ( 1 2 ) (16/1717) 追风16 2007-12-05 2007-12-11 09:07:34 by lvjin
    [MS] 求助materials studio DPD 的剖面 (6/725) wzg33 2007-09-21 2007-12-10 11:20:16 by snowgary
    [MS] 请教一个CASTEP的问题 (6/1001) buble 2007-12-08 2007-12-10 08:38:22 by gkd_0000
    [MS] 请教DMol3 Calculation 出现的问题 (6/943) achuan90 2007-12-08 2007-12-09 19:40:51 by achuan90
    [MS] NBO 5.0的用法 (4/579) 飞鹅 2007-12-05 2007-12-09 10:10:45 by 飞鹅
    [MS] 请问在ms中如何得到内聚能? (4/1324) lightgjx 2007-12-06 2007-12-08 22:49:03 by carlon
    [MS] [关贴]请教MS中切面几何优化和原子之间的配位 1 (5/1055) liusanbing 2007-11-05 2007-12-07 21:36:39 by carlon
    905190/91首页上一页868788899091下一页
    相关版块跳转
    查看