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[热点] 各位大神,目前国内有哪些比较好用的逆合成软件? zapen 2026-09-19 刚刚
[Siesta& ] 【求助】PDOS在Transiesta中是什么意思?【完结】    ( 1 2 ) (10/3583) zhangguangping 2010-04-05 2010-05-13 11:58:40 by zhangguangping
[MS] 【求助】Dmol运行出错    ( 1 2 ) (10/1232) shengfengyu 2010-05-11 2010-05-13 11:40:06 by shengfengyu
[Vasp&Me ] 【求助成功】exit status of rank 5: killed by signal 9 错误????    ( 1 2 ) (11/2830) calos818 2010-05-10 2010-05-13 10:17:09 by calos818
[MS] 【求助】电荷密度    ( 1 2 ) (14/2834) wwj_0905 2009-05-13 2010-05-13 09:22:01 by yss2790
[MS] 【求助】态密度单位转换 (3/3005) ethu 2010-05-02 2010-05-13 09:10:57 by yss2790
[Vasp&Me ] 【求助】ISTART ICHARGE 会影响能量的daxiao为什么--VASP (1/2218) ghh2004 2010-05-06 2010-05-13 09:00:04 by nkleof
[MS] 【求助】关于不同位置的k点设置的问题 (6/1572) ramble81 2010-05-11 2010-05-13 08:46:59 by yss2790
[MS] 【求助】按帮助例程做的,出现错误提示,是软件安装问题,还是设置问题 (1/409) sqwang1983 2010-05-12 2010-05-13 08:34:05 by zzy870720z
[QE(Pwsc ] 【转载】PWscf postdoc opportunity @ ANL (评阅+2) (6/1413) xirainbow 2009-11-19 2010-05-12 23:11:07 by xirainbow
[MS] 【求助】MS构建结构 (0/234) 随心意 2010-05-12 2010-05-12 20:49:43 by 随心意
[热点前沿 ] 【求助】平均场理论和朗道理论的关系? (0/1197) beyondboyy 2010-05-12 2010-05-12 20:18:06 by beyondboyy
[MS] 【求助】Nb2O5晶体结构数据 (7/1690) liujie1003 2010-04-15 2010-05-12 19:24:18 by xuexue9990
[Vasp&Me ] 【求助】vasp磁矩计算 (8/3500) weiwei128 2010-05-12 2010-05-12 18:49:51 by nkleof
[MS] 【求助】如何在linux系统 服务器和集群机上安装软件 (1/728) fangyongxinxi 2010-05-12 2010-05-12 18:06:22 by zzy870720z
[MS] 【求助】请问运行卡巴影响服务器速度吗? (2/358) nica 2010-05-12 2010-05-12 17:38:49 by wuli8
[MS] 【求助】请教下 Dmol3 下关于在溶剂里催化问题! (3/878) 涅磐BornFirn 2010-05-10 2010-05-12 17:12:38 by 涅磐BornFirn
[MS] 【求助】求materials studio4.4的lic    ( 1 2 ) (17/1794) xiaoluyy 2009-09-16 2010-05-12 16:38:59 by sikasun
[其他] 【求助】用crysal09 demo版本算的东西能不能发表 (6/771) casjxm 2010-05-12 2010-05-12 15:20:56 by casjxm
[其他] 【原创】The origin of electronic energy band (评阅+1) (0/227) xirainbow 2010-05-12 2010-05-12 13:14:10 by xirainbow
[MS] 【求助】问一下关于MS的版权问题 (9/3061) tubaxu 2010-05-11 2010-05-12 12:57:21 by tubaxu
[Wien2k& ] 【求助】ZnO晶胞结构 (1/783) yufeng1117 2010-05-12 2010-05-12 12:04:14 by luxia0210
[其他] 【求助】有人打算买crystal09么 (3/578) ice_rain 2010-03-01 2010-05-12 09:33:22 by huangyc
[MS] 【求助】Morphology 的Growth morphology 计算失败 谁能告诉我问什么 我是新手~ (0/270) 睡觉的猫 2010-05-12 2010-05-12 09:02:32 by 睡觉的猫
[其他] 【求助】自由π 电子 (0/311) wangrenni 2010-05-11 2010-05-11 22:50:20 by wangrenni
[热点前沿 ] 【求助】手性吸附 (0/501) coella 2010-05-11 2010-05-11 22:20:08 by coella
[MS] 【求助】Forcite模块能观察材料断裂过程不? (3/545) Tower.Tsu 2010-05-11 2010-05-11 21:48:55 by awmc2008
[MS] 【求助】求助B原子的空间群信息 (2/386) Lucky2681 2010-05-11 2010-05-11 21:43:47 by awmc2008
[其他] 【求助】团簇计算 (7/1383) 278036903 2010-05-11 2010-05-11 20:58:58 by 278036903
[热点前沿 ] 【求助】团簇对称性 (6/1678) 278036903 2010-05-07 2010-05-11 20:16:10 by 278036903
[Vasp&Me ] 【求助】用VASP计算应力,怎么控制方向? (2/1170) fulin 2010-04-30 2010-05-11 20:00:04 by fulin
[其他] 【其他】一个小讨论 (6/1069) sidney_lz 2010-05-11 2010-05-11 18:36:26 by wuli8
[MS] 【求助】计算总是失败的原因,请高人指点! (7/1087) qx08131989 2010-05-11 2010-05-11 17:55:59 by shelay
[Vasp&Me ] 【求助完毕】计算吸附能的时候要除以原胞的个数,有什么物理意义呢?    ( 1 2 ) (10/2311) cenwanglai 2010-05-05 2010-05-11 17:13:18 by 漂泊四方
[MS] 【求助】al2o3表面能计算的问题 (评阅+1) (3/1344) 人在江湖浪 2010-05-08 2010-05-11 17:01:54 by franch
[MS] 【求助】如何对Discovery模块下的体系加压 (评阅+1) (2/439) 78tengfei 2010-03-04 2010-05-11 16:20:53 by siga5609
[MS] 【求助】请问固体的红外吸收谱用什么计算比较好? (0/344) mazuju028 2010-05-11 2010-05-11 15:19:49 by mazuju028
[热点前沿 ] 【求助】请教parameters of Sutton-Chen Potential 里的问题 (0/324) meimeinn 2010-05-11 2010-05-11 15:01:55 by meimeinn
[MS] 【求助】CASTEP优化结构的稳定性问题 (4/950) Lucky2680 2010-05-11 2010-05-11 14:51:18 by Lucky2680
[Siesta& ] 【求助】用siesta算光学性质时出现的错误 (1/515) caqhero 2010-05-11 2010-05-11 13:36:14 by zhanghuiyuan
[MS] 【求助】缔合物建模 (6/908) lovemydog 2010-05-07 2010-05-11 11:39:28 by lovemydog
[MS] 【求助】DPD中这种情况算不算是控温失败? (1/349) Dream-weaver 2010-05-10 2010-05-11 09:40:05 by Dream-weaver
[Vasp&Me ] 【其他】讨论团簇的熔点计算 (2/956) wangzg9292 2010-04-29 2010-05-11 09:30:24 by stractor
【求助】建模 (0/186) liufengbao100 2010-05-11 2010-05-11 08:27:16 by liufengbao100
[MS] 【求助】投稿时表格需要单独上传么? (1/490) btvipvip 2010-05-10 2010-05-11 08:23:03 by ym23
[MS] 【求助】为何我DOM3升级之后 Morphology 不能用了啊 那位大侠帮忙一下 (0/170) 睡觉的猫 2010-05-10 2010-05-10 23:21:55 by 睡觉的猫
[MS] 【求助】为啥我的DMol3升级之后~Morphology无法打开页面 (0/244) 睡觉的猫 2010-05-10 2010-05-10 23:21:49 by 睡觉的猫
[MS] 【求助】discover中浓度剖面分布图问题 (0/375) shengxiang 2010-05-10 2010-05-10 23:21:39 by shengxiang
[MS] 【求助】castep中电荷的问题 (3/1046) hyliu0618 2010-05-08 2010-05-10 22:36:33 by hyliu0618
[QE(Pwsc ] 【求助】新手求助 (1/536) mermaid1128 2010-05-10 2010-05-10 22:12:20 by goldenfisher
[MS] 【求助】CASTEP如何计算透过率 (1/668) Lucky2681 2010-05-10 2010-05-10 22:08:42 by B.C.Wang
[MS] 【重点讨论】掺杂原子化合价怎么确定    ( 1 2 ) (评阅+2) (10/3904) 姚姗姗 2010-04-08 2010-05-10 22:06:19 by B.C.Wang
[MS] 【求助】ms5安装问题 (3/601) Excaliburn 2010-05-10 2010-05-10 19:07:23 by jghe
[Vasp&Me ] 【求助】团簇INCAR文件的设置 (9/1824) chimegreen 2010-03-22 2010-05-10 18:19:19 by meinvren
[Vasp&Me ] 【求助】VASP,算的是CaFe2As2,结果DOSCAR中全部是零 (7/2096) gleerat 2010-04-30 2010-05-10 18:17:58 by meinvren
[MS] 【求助】MS计算的时候必需要联网吗?    ( 1 2 ) (17/2856) 04nylxb 2010-05-07 2010-05-10 18:17:22 by luxia0210
[其他] 【求助】态密度 (2/564) dzhijie 2010-05-10 2010-05-10 18:03:11 by luxia0210
[MS] 【求助】关于掺杂的问题 (6/1837) ramble81 2010-05-05 2010-05-10 18:02:19 by luxia0210
[其他] 【其他】马来酸酐性质 (1/715) jiaolijie 2009-09-23 2010-05-10 16:25:59 by henanxxhj
[MS] 【求助】ms在linux上运行不到几秒就停了。大家帮帮忙啊! (3/703) mafei028 2010-05-10 2010-05-10 16:22:11 by zzy870720z
[Siesta& ] 【求助】关于siesta的几何结构优化中断后继续的问题【完结】 (6/2374) zhangguangping 2010-04-15 2010-05-10 15:10:35 by zhangguangping
[MS] 【求助】偶极距自相关函数分析 (1/856) zhangkun7581 2010-05-06 2010-05-10 14:02:46 by franch
[MS] 【求助】请教atom properties 中几个基本参数的意义 (1/487) casjxm 2010-05-06 2010-05-10 13:54:01 by franch
[MS] 【求助】声子谱 (6/870) newton3915 2010-05-09 2010-05-10 13:47:07 by xirainbow
[MS] 【求助成功】Dmol数据导出 (3/445) 子虚乌有5388 2010-05-08 2010-05-10 13:46:50 by ym23
[MS] 【求助】Castep中遇到一几何优化问题,紧急求助! (5/1409) flyfly20069888 2010-05-10 2010-05-10 13:14:31 by franch
[MS] 【求助】dmol3和castep应用区别在哪? (1/2734) yuanfang4123 2010-05-10 2010-05-10 11:06:00 by ym23
[Vasp&Me ] 【求助】VASP 编译出错    ( 1 2 3 ) (24/3188) wzh上善若水 2010-04-20 2010-05-10 10:34:25 by wzh上善若水
[Wien2k& ] 【求助】求几篇用wien2k计算的中文文章 (4/984) gzqdyouxia 2010-03-28 2010-05-10 10:30:28 by 天空空
[Vasp&Me ] 【求助】计算单个Fe原子,无法收敛,请教    ( 1 2 ) (19/3502) marklau 2010-05-04 2010-05-09 23:30:04 by yb2006
[热点前沿 ] 【求助】请问SrS,SrSe和SrTe是离子化合物吗? (2/1233) wy2008szy 2010-02-23 2010-05-09 22:41:41 by rainywrn
[MS] 【求助】k-piont 怎么确定的啊?    ( 1 2 ) (16/2143) zmrright 2010-05-03 2010-05-09 20:38:02 by wzh上善若水
[MS] 【求助】MS建结构的问题 (8/1275) 随心意 2010-05-05 2010-05-09 20:14:06 by 随心意
[MS] 【求助】怎么保存不了? (6/786) yingxiong8827 2010-05-01 2010-05-09 20:03:47 by wuli8
[MS] 【求助】怎样建模? (7/1034) yingxiong8827 2010-04-30 2010-05-09 20:01:34 by yingxiong8827
[其他] 【求助】NAMD、VMD都免费吗 (8/4382) 574384607 2010-04-15 2010-05-09 15:56:52 by zzy870720z
[MS] 【求助】如何用CASTEP算剪切模量 (2/1086) pingxin 2010-05-09 2010-05-09 12:38:23 by zxling
[其他] 【求助】MS4.4文件误删如何恢复 (0/376) 躬莫 2010-05-09 2010-05-09 11:52:47 by 躬莫
[MS] 【求助】求推荐几个Dmol进行界面建模,计算的教程 (2/423) michael1883 2010-05-09 2010-05-09 11:13:08 by zuozhijun5134
[MS] 【讨论】利用castep计算ZnO能带带隙 算过的看看    ( 1 2 3 ) (评阅+1) (20/6248) ljjhb1 2009-10-09 2010-05-09 09:47:57 by stractor
[其他] 【求助】哪位大牛帮忙介绍一下国内目前做储氢与模拟结合比较牛的组 (6/1763) willnash 2010-05-08 2010-05-09 09:41:02 by stractor
[Vasp&Me ] 【求助】运行lev00.comp是出现错误 (2/533) zhjh888888 2010-05-07 2010-05-09 08:34:56 by zhjh888888
[MS] 【其他】用GULP动力学得到的.xtd用discover分析 (3/680) zxc1233 2010-05-08 2010-05-08 19:59:20 by zxc1233
[Vasp&Me ] 【求助】NEB 过渡态的时候总是优化成反应物 与产物 (4/845) chuchu6816 2010-05-07 2010-05-08 10:23:45 by chuchu6816
[MS] 【求助】MS测试时出错 (4/1692) piaoxue001 2010-04-22 2010-05-08 09:34:12 by piaoxue001
[MS] 【求助】dmol运行问题 (2/905) longchang 2010-04-22 2010-05-07 22:36:17 by wang0912302
[Siesta& ] 【求助】如何修改Au电极距离 (3/1101) wangrenni 2010-04-07 2010-05-07 17:01:32 by dxqhjj2008
[MS] 【求助】MS输出的CIF文件内原子顺序是否可调(同类原子放在一起) (0/772) yq2240711 2010-05-07 2010-05-07 16:52:01 by yq2240711
[MS] 【求助】DMOl3中电场怎么加? (4/1491) shengfengyu 2010-04-27 2010-05-07 16:41:04 by zhangkun7581
[QE(Pwsc ] 【求助】Pwscf计算下的fractional coordinate (5/1253) 等待的心 2010-03-20 2010-05-07 14:33:58 by valenhou001
[Vasp&Me ] 【求助】磁性与晶格优化    ( 1 2 ) (17/2411) nkleof 2010-04-22 2010-05-07 14:22:08 by valenhou001
[MS] 【求助】请问怎样对一个层状块体施加XY周期边界条件,而Z是自由边界条件? (8/1503) zxc1230 2010-05-06 2010-05-07 13:37:23 by zxc1230
[MS] 【求助】Trapped SIGINT or SIGTERM.linux下运行ms5.0的问题 (0/1135) cathy-zhang7777 2010-05-07 2010-05-07 12:34:32 by cathy-zhang7777
[MS] 【求助】说说大家优化分子都用什么关联函数? (3/711) 不眠人 2010-01-22 2010-05-07 12:03:19 by drintor
[MS] 【求助】计算两个界面的粘着功,用不用将除了界面原子以外的原子固定 (1/356) 静峰 2010-05-07 2010-05-07 10:13:51 by 静峰
[MS] 【求助】关于振动谱再提个问题呀 (2/345) shengfengyu 2010-05-06 2010-05-07 09:45:22 by shengfengyu
[QE(Pwsc ] 【求助】Quantum ESPRESSO 4.1.3 的并行计算设置 (5/1729) byin 2010-05-06 2010-05-07 09:40:09 by byin
[MS] [关贴]【求助】求助!关于西安交大分子模拟论坛. (0/325) leisy 2010-05-07 2010-05-07 09:28:06 by leisy
[Vasp&Me ] [关贴]【求助】想学习vasp,求vasp 4.6安装文件 (0/292) 信任开花 2010-05-07 2010-05-07 09:25:00 by 信任开花
[其他] 【求助】合金表面建立 (2/372) 278036903 2010-05-06 2010-05-07 09:19:49 by 278036903
[MS] 【求助】光学计算时换Norm-conserving pseudopotentials出错 (1/776) xmc8362 2010-05-06 2010-05-07 09:17:27 by xmc8362
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