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[热点] 2025 - Greene's Protective Groups in Organic Synthesis - 6th Edition asymmsyn 2026-01-16 刚刚
[MS] 【求助】请问：用MS怎样构建水合物？例如：五水硫酸铜 (1/269) 蜀中山鹰 2011-03-22 2011-04-05 00:11:36 by sunyang1988
[MS] 【求助】ms下硅晶体空位运动 (0/224) darmer 2011-04-04 2011-04-04 20:52:22 by darmer
[其他] 【求助】求文章的题名 (1/193) number1xu 2011-04-04 2011-04-04 17:47:38 by acridine
[MS] 【求助】服务器上提交任务计算失败 (4/745) fengshiquan 2011-04-02 2011-04-04 16:59:04 by fengshiquan
[MS] 【求助】band gap (1/468) ly958 2011-03-21 2011-04-04 16:40:54 by ly958
[MS] 【求助】求助linux系统下的Dmol5.5 (3/474) wang1234wxj 2011-03-24 2011-04-04 16:40:14 by zzy870720z
[Siesta& ] 【求助】在计算Transmission spectrum的时候，怎么区分自旋向上和向下的呢？ (3/653) qnsyhanjiu 2011-03-22 2011-04-04 16:40:04 by qnsyhanjiu
[Vasp&Me ] 【求助】二维纳米材料BNC态密度 (3/846) hechaoyu 2011-03-30 2011-04-04 16:38:45 by xiao72379
[MS] 【求助】ultrasoft和norm-conserving赝势对能带态密度的影响？ (1/1860) freshman8185 2011-04-03 2011-04-04 15:41:49 by jinzhulin000
[Siesta& ] 【求助】ATK中计算晶体单胞时的K点设置问题，谢谢！ (1/556) luckyheizi 2011-04-04 2011-04-04 13:28:36 by 欧阳岱林
[其他] 【求助】直接法计算声子谱问题 (1/313) stractor 2011-04-01 2011-04-04 12:49:56 by franch
[MS] 【求助】可以用几个CPU (8/736) interwc 2011-04-01 2011-04-04 10:45:06 by 剑魄诗魂
[MS] 【求助】计算弹性模量和泊松比 (8/3769) 蝶舞九天 2011-04-01 2011-04-04 00:04:01 by cash_ms
[MS] 【求助】请问在MS中如何做替位结构呢 (0/165) ahu1221 2011-04-03 2011-04-03 22:59:52 by ahu1221
[MS] 【求助】高斯 ESP (5/1291) mountwar 2011-04-02 2011-04-03 22:54:44 by zyj8119
[Vasp&Me ] 【求助】vasp4.6编译lib时出现错误求助 (0/860) 王彦照 2011-04-03 2011-04-03 21:21:57 by 王彦照
[MS] [关贴]【求助】ms下建模的一些问题 (评阅-2) (1/575) llg1987 2011-04-03 2011-04-03 19:53:05 by franch
[MS] 【求助】求助用MS建酸性溶液环境 (3/417) baileylee 2011-03-31 2011-04-03 19:46:01 by fds329
[Abinit] 【求助】安装abinit-6.2.3出现的新问题？请教 (5/1676) frank_zhan 2010-10-02 2011-04-03 18:54:56 by mazuju028
[MS] 【求助】关于态密度的一个简单的问题 (2/857) water_水 2011-04-02 2011-04-03 16:27:10 by mazuju028
[MS] [专家] 【原创】CASTEP下跑MD大模型时碰到的问题及解决方法 (评阅+3) (5/1771) souledge 2011-01-10 2011-04-03 15:26:55 by llg1987
[其他] 【求助】专业的分类 (0/149) llg1987 2011-04-03 2011-04-03 15:17:26 by llg1987
[MS] 【求助】模拟CO在Pd（110）面的吸附问题 (3/989) hanpeng972 2011-04-01 2011-04-03 13:38:29 by hanpeng972
[其他] 【求助】如何显示晶胞结构中的原子编号与空间坐标？ (6/1301) zyblhyzyx 2011-04-02 2011-04-03 12:48:25 by 半熟的小苹果
[Siesta& ] 【求助】双分子电流 (0/400) 天地沙鸥 2011-04-03 2011-04-03 10:36:50 by 天地沙鸥
[热点前沿 ] 【求助】第一性原理计算质量密度 (1/340) bwc197892 2011-04-03 2011-04-03 10:18:31 by franch
[其他] 【提问vs回答】抢金币＆1ST活动 (评阅+5) (7/732) gzqdyouxia 2010-12-31 2011-04-02 19:35:50 by jgq880125
[Siesta& ] 【求助】siesta bandstructure (3/591) corbin 2011-04-02 2011-04-02 16:30:12 by corbin
[MS] 【求助】dmol3算能量 (8/1238) 徐亮8090 2010-06-11 2011-04-02 16:27:57 by zzy870720z
[MS] 【求助】dmol3计算磁性求教 (1/642) lxrui 2010-09-02 2011-04-02 15:34:19 by guolianshun
[Vasp&Me ] 【求助】优化体系时打开与关闭自旋的问题？    ( 1 2 ) (11/2184) zhang668 2010-09-02 2011-04-02 15:28:36 by ioribest
[MS] 【求助】请教大虾，在MS中通过Dmol3获得一种纳米晶的态密度后，怎样才能计算出能级结� (3/1052) liwh1990 2010-11-17 2011-04-02 15:08:11 by guolianshun
[MS] 【求助】关于计算结合能和产生一个空位需要的能量的计算问题 (金币≥5)(0/68) wenyu4 2011-04-02 2011-04-02 15:02:46 by wenyu4
[MS] 【求助】dmol3计算问题 (7/1609) honeypeng 2010-11-21 2011-04-02 14:47:57 by guolianshun
[MS] 【求助】MS4.4 linux的补丁 (3/419) blueybz 2010-10-23 2011-04-02 11:35:11 by wangdading
[MS] 【求助成功】Material Studio5.0 Linux安装补丁 (9/1505) wangdading 2011-04-01 2011-04-02 11:33:32 by wangdading
[MS] 【求助】能带是直线    ( 1 2 3 ) (29/2698) shalier 2009-10-13 2011-04-02 11:19:01 by awmc2008
[Vasp&Me ] 【求助】vasp优化有机分子开/关IDIPOL=4，能量差别很大 (5/1634) lgxyz 2011-03-31 2011-04-02 10:25:58 by lgxyz
[MS] 【求助】castep如何计算surface states？ (1ST强帖+1)(4/743) wanglianli136 2011-04-01 2011-04-02 10:09:24 by wanglianli136
[MS] 【求助】考虑自旋计算后的能带图分析 (1/1397) yshl7237 2011-04-01 2011-04-02 09:00:58 by 尹珺加油
[Vasp&Me ] 【求助】模型结构如何快速的优化 (评阅+1) (8/801) zhangshaohua 2011-02-28 2011-04-02 08:44:38 by dyc_2008
[Vasp&Me ] 【求助】VASP并行时出错‘子矩阵不是哈密顿矩阵’ (0/176) dyc_2008 2011-04-02 2011-04-02 08:21:24 by dyc_2008
[Vasp&Me ] 【求助】求教:模型大小与计算结果关系? (金币≥50)(6/75) 海湾 2011-03-30 2011-04-02 01:52:44 by nll1988
[Vasp&Me ] 【求助成功】弹性常数计算为什么用固定体积方法 (2/801) gleerat 2011-03-30 2011-04-01 23:26:55 by valenhou001
[MS] 【求助】旋转操作问题 求助成功------ (4/482) sssdashuai 2011-04-01 2011-04-01 21:31:30 by sssdashuai
[其他] 【求助】分子计算模拟 (0/278) Wuhe 2011-04-01 2011-04-01 21:00:25 by Wuhe
[MS] 【求助】求助电脑硬件配置 (4/651) mydragon 2011-03-25 2011-04-01 20:48:50 by xueqiu
[MS] 【求助】合适的截止能和K的选取 (7/1762) seek269 2010-12-29 2011-04-01 17:26:41 by crystalgirl1
[MS] 【求助】WIN7 下安装MS后运行慢的问题 (2/379) dare 2010-09-25 2011-04-01 16:41:08 by youzhizhe
[MS] 【求助】dmol优化 你可能没注意到的问题，讨论正在进行中......? (3/1125) zsl_321123 2011-03-31 2011-04-01 16:13:01 by acridine
[MS] 【求助】退火先后 (6/942) fu19871111 2011-03-25 2011-04-01 16:06:22 by xujc1983
[Vasp&Me ] 【求助】VASP 加电场的问题 (评阅+1) (2/960) vasp001 2011-03-29 2011-04-01 16:06:12 by vasp001
[MS] 【求助】ms 建模 (2/355) 一粟待海 2011-03-31 2011-04-01 12:32:28 by houfeifan
[MS] 【求助】CASTEP计算磁性材料如何设计自旋 (1/1214) lywhit 2011-03-31 2011-04-01 12:27:33 by houfeifan
[MS] 【求助】解离能，吸附能求助 (3/1724) wzh871115 2011-03-30 2011-04-01 11:43:26 by fengshiquan
[MS] 【求助】dmol3可以计算周期性的晶胞吗？ (6/1609) guolianshun 2011-03-31 2011-04-01 10:13:02 by guolianshun
[MS] 【求助】Dmol3分析成键问题 (2/481) 涅磐BornFirn 2011-01-04 2011-04-01 09:37:41 by guolianshun
[Vasp&Me ] 【求助】vasp考虑自旋轨道耦合后，如何计算Partial charge density (0/1354) wujian198561 2011-04-01 2011-04-01 09:23:29 by wujian198561
[Vasp&Me ] 【求助】算氧原子dos时自旋打开与关闭差异怎么这么大？ (5/1442) wanghui381 2011-03-29 2011-03-31 21:30:11 by wanghui381
[Vasp&Me ] 【求助】KPOINTS如何设置？？？ (4/1589) ustbwgs 2011-03-31 2011-03-31 20:43:06 by ustbwgs
[MS] 【求助】Dmol3 晶体分子红外光谱强度问题 (1/476) guohui_Hao 2010-12-24 2011-03-31 20:09:58 by yasistar
[MS] 【求助】Dmol3 晶体分子进行红外光谱计算 (1/1065) guohui_Hao 2010-12-24 2011-03-31 17:43:33 by guolianshun
[MS] 【求助】关于Dmol3的计算问题 (1/509) lgl615427 2011-01-16 2011-03-31 17:21:31 by guolianshun
[Vasp&Me ] 【求助】请教：为什么未加vdw的DFT计算不能考虑长程作用？ (3/776) wang-lf09 2010-11-15 2011-03-31 17:09:07 by jiewei
[MS] 【求助】计算出错 (1/459) bingxing 2011-03-31 2011-03-31 17:05:34 by dyc_2008
[Siesta& ] 【求助】siesta 计算DOS应该注意什么问题 (3/2646) minmin_0082003 2010-11-02 2011-03-31 16:41:09 by hw45888792
[MS] 【求助】Dmol3能否计算得到红外峰？ (5/1269) xiaojivan 2011-02-16 2011-03-31 16:26:16 by guolianshun
[MS] 【求助】我用的DMOL3计算，怎么就不能画局域态密度 (2/492) wenyu4 2011-03-13 2011-03-31 16:04:39 by fengshiquan
[MS] 【求助】MS5.0中GULP计算中License错误问题 (1/351) li_jinchun 2011-03-31 2011-03-31 15:44:30 by li_jinchun
[MS] 【求助】请问下 怎么算锗晶体的解离能啊？ (3/668) ghjfly 2010-11-19 2011-03-31 15:07:14 by ioribest
[Vasp&Me ] 【求助】vasp中弛豫问题 (4/897) gaods101@163 2011-03-28 2011-03-31 14:46:56 by ioribest
[MS] 【求助】MS中Dmol3确认图不懂，求助 (金币≥1)(3/92) niuxiaoqi721 2011-03-22 2011-03-31 14:42:33 by sushuo
[QE(Pwsc ] 【求助】关于结构参数的优化 (8/2027) qphll 2009-09-23 2011-03-31 12:35:32 by 改王之王
[QE(Pwsc ] 【求助】请问如何理解CELL_PARAMETERS (2/712) 改王之王 2011-03-31 2011-03-31 11:39:11 by 改王之王
[MS] 【求助】用Dmol3做金属掺在的问题 (2/577) xiaojivan 2011-03-14 2011-03-31 11:22:08 by guolianshun
[MS] 【求助】dmol3做出轨道能级图 (3/1189) humeng0811 2011-03-25 2011-03-31 11:14:28 by guolianshun
[MS] 【求助】MS5.0在Linux下安装 (2/330) fagege2010 2011-03-30 2011-03-31 10:40:53 by fagege2010
[MS] 【求助】MS程序运行问题 (1/352) 眉峰 2010-09-20 2011-03-31 10:27:48 by flyingphoenix
[版务] [关贴]【其他】二零一一年三月份版主值日报道帖    ( 1 2 3 4 ) (评阅+3) (30/1051) zzy870720z 2011-03-02 2011-03-31 09:58:28 by zhang668
[MS] 【已解决】ms任务在linux下排队问题 create_appfile.sh (4/912) sikasun 2011-03-14 2011-03-31 09:39:53 by fengshiquan
[MS] 【求助】在分子动力学计算中，如何在晶胞中加入简化单位？ (1/560) yangbob 2011-03-31 2011-03-31 09:07:09 by stractor
[Vasp&Me ] 【求助】哪位前辈能提供一个可用的vasp下载？ (2/628) heshang7949 2010-07-16 2011-03-31 08:49:05 by guolianshun
[QE(Pwsc ] 【求助】磁性单位问题 Bohr mag/cel (3/1688) sssdashuai 2011-03-30 2011-03-30 23:56:28 by stractor
[Siesta& ] 【求助成功】siesta的安装请教 (4/543) meimeinn 2011-01-23 2011-03-30 23:23:50 by mayim2008
[MS] 【求助】原子间相互作用势计算入门 (1/875) czlovejj 2011-03-30 2011-03-30 21:56:49 by bingmou
[Vasp&Me ] 【求助】POTCAR库中有5个函数，分别代表什么意思？ (3/1165) seek269 2011-03-30 2011-03-30 21:53:37 by bingmou
[MS] 【求助】高手指点一下 (0/248) panger 2011-03-30 2011-03-30 21:16:51 by panger
[MS] 【求助】MS中角度的设置 set (4/607) 5858797 2011-03-29 2011-03-30 20:32:31 by 5858797
[MS] 【求助】紧急求助 (评阅-1) (4/478) fagege2010 2011-03-18 2011-03-30 19:51:01 by Andyzd
[MS] 【求助】MS discover模块进行动力学计算时，选择save保存文件时，不产生mdf文件 (1/268) 5858797 2011-03-26 2011-03-30 18:21:17 by 5858797
[Vasp&Me ] 【求助】静态自洽计算读WAVECAR有用吗？ (9/3515) keitapsp 2010-04-23 2011-03-30 17:04:59 by dyc_2008
[Vasp&Me ] [关贴]【求助】vasp计算半导体的支持下 (0/208) guolianshun 2011-03-30 2011-03-30 17:01:38 by guolianshun
[Vasp&Me ] 【求助】VASP中H2O的势函数［求助成功］ (4/1076) xiaoxiao6726 2011-03-28 2011-03-30 16:48:56 by ioribest
[MS] 【求助】关于dmol中的频率计算 (3/982) xiaoboy185 2010-08-28 2011-03-30 16:11:40 by yasistar
[MS] 【求助】Dmol 计算的 .hesswk (1/785) guohui_Hao 2010-12-28 2011-03-30 16:08:44 by yasistar
[MS] 【求助】关于export到excel的问题 (3/423) hans201011 2011-03-28 2011-03-30 15:08:15 by hans201011
[MS] 【求助】几何优化问题 (1/344) sssdashuai 2011-03-29 2011-03-30 13:14:19 by bashen1
[Siesta& ] 【求助】长程相互作用？ (0/388) smartly 2011-03-30 2011-03-30 12:41:40 by smartly
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