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[热点] 北核录用 一点玄心 2026-01-15 刚刚
[Gaussian] 【求助】急！ (2/110) nxf_2008 2008-10-14 2008-10-14 17:33:03 by nxf_2008
搞DFT计算，咋配机器？ (6/517) zhangfq7112 2008-10-11 2008-10-14 13:00:17 by suntao1982
[Gaussian] 请教一个正常结束但不收敛的问题 (2/148) google470 2008-10-14 2008-10-14 12:56:46 by google470
[Gaussian] 计算IRC时出错，急急急！！！ (评阅-2) (6/662) xmcnet 2008-09-08 2008-10-14 12:46:18 by google470
[求助]那位了解metadynamics(赝动力学） (0/261) leongxf 2008-10-14 2008-10-14 10:52:50 by leongxf
[Gaussian] BHLYP方法计算的输入问题 (3/343) huilaoshu999 2008-09-26 2008-10-14 10:17:04 by sdjgdu
[Gaussian] 求助 (0/73) 小凤儿 2008-10-14 2008-10-14 10:15:03 by 小凤儿
[ChemOff ] chem3d 11.0求助 (1/128) yqzhang6518 2008-10-14 2008-10-14 09:51:36 by yytsnake
[Gaussian] 急盼高手解决！！！！ (1/120) conus110 2008-10-14 2008-10-14 09:36:41 by yuhuobuku
[Gaussian] 【求助】Freq的输出文件的最后一步优化却都不收敛，请高手指点 (7/751) gaohongmei128 2008-05-03 2008-10-14 09:24:50 by liaojinyun
[Gaussian] [求助]如何把得到的坐标数据用图形表达出来 (3/304) sunny_sky681 2008-10-13 2008-10-14 09:21:51 by liaojinyun
【求助】请教amber两个基本问题 (1/292) jissrain 2008-09-24 2008-10-13 21:17:48 by shenjjjj
[求助]求一个能在单机上用的分子动力学软件    ( 1 2 ) (12/972) tpp001 2008-04-27 2008-10-13 21:10:46 by shenjjjj
[Gaussian] [关贴][求助]激发态构型问题 5 (0/84) jysgg1015 2008-10-13 2008-10-13 20:48:40 by jysgg1015
分子动力学入门程序(Fortran 90) (33/3199) wcwang 2007-12-19 2008-10-13 18:53:54 by tanzq
[Gaussian] 求助：用Gview打开单晶文件CIF是多个分子，如何得到一个分子的坐标 (2/307) proton00 2008-10-13 2008-10-13 16:23:23 by fineren
[Gaussian] 用gaussian出错了，有高手能解决一下么，急 (2/307) conus110 2008-10-13 2008-10-13 16:10:52 by yuhuobuku
[Gaussian] 【求助】TS计算问题 6 (2/352) 我不是马甲！ 2008-10-13 2008-10-13 16:08:39 by liaojinyun
[Gaussian] 【求助】关于LUMO能量问题 (0/131) yuhuobuku 2008-10-13 2008-10-13 15:41:46 by yuhuobuku
[Gaussian] 【求助】用gaussian计算反应的吉布斯自由能变的问题 (3/703) majun04 2008-08-19 2008-10-13 15:04:50 by majun04
[Gaussian] [求助]gaussian计算时输入文件可以规定原子电荷吗？ (3/433) hbnuwangshuling 2008-10-12 2008-10-13 11:50:41 by yytsnake
[Gaussian] [求助]基组 (0/144) sdjgdu 2008-10-13 2008-10-13 11:30:31 by sdjgdu
[Gaussian] 请教关于激发态计算的一点问题 3 (1/322) acnes 2008-10-13 2008-10-13 10:34:52 by liutao_jlu822
[Gaussian] [求助]怎样修改 (2/253) su571 2008-10-10 2008-10-13 10:29:20 by su571
[Gaussian] 【求助】溶剂化’有质子转移的过渡态寻找出错    ( 1 2 ) (11/1037) ccc13 2008-09-02 2008-10-13 09:10:21 by dolphin618
[Gaussian] 关于结构优化的问题 2 (6/457) 淡如水 2008-10-02 2008-10-13 08:30:32 by elexware
[Gaussian] 怎样计算标准摩尔生成焓 (2/277) yhl213 2008-09-24 2008-10-13 07:40:39 by dolphin618
[Gaussian] 【求助】用gaussian03进行化学反应吉布斯自由能计算 (1/383) majun04 2008-10-11 2008-10-13 07:11:26 by dolphin618
[Gaussian] (求助)opt计算后两项震荡，怎么处理 (7/431) xiaogang06 2008-10-06 2008-10-12 19:07:41 by liaojinyun
[Gaussian] 【求助】实验数据 10 (金币≥10)(1/42) xfy9613 2008-10-11 2008-10-11 22:48:43 by abbott
[Gaussian] [求助] 在AMD Opteron Professor 8356的机器上怎样实现Gaussian03的并行计算 10 (4/414) ghzhong 2008-10-11 2008-10-11 21:20:52 by abbott
[Gaussian] 求助，有关吸附！ 5 (0/104) lqz0614 2008-10-11 2008-10-11 18:54:25 by lqz0614
[Gaussian] 【求助】求振动出错，望各位老大帮忙看看 (金币≥2)(3/61) visionary 2008-10-10 2008-10-11 09:10:11 by neweroica
[Gaussian] 【求助】做PCM模型选择溶剂的问题，急！！ (7/758) zhangdi6802 2008-09-23 2008-10-11 08:57:51 by 布丁3835
[Gaussian] [求助］收敛标准的单位是什么？ (2/220) ruoshui789 2008-10-08 2008-10-11 07:01:07 by dolphin618
[Gaussian] 求助：fe和有机分子吸附过程能量变化 5 (1/97) xdyyhxjyq 2008-10-09 2008-10-10 21:18:26 by zenzhiwen163
[Gaussian] 【求助】用半经验方法求最高占据轨道出错 1 (4/231) visionary 2008-10-06 2008-10-10 15:47:13 by visionary
【求助】为什么没人用Materials explorer软件 (5/787) liddrr 2008-10-09 2008-10-10 13:49:56 by zzgyb
[Gaussian] 【请教】分析分子的偶极矩是用opt结果中的dipole还是pop布局分析中的结果 3 (1/203) 木头harry 2008-10-08 2008-10-10 10:48:44 by yeziwon
[Gaussian] 【求助】关于GAUSSIAN出错的问题 (3/301) lvsuperman 2008-10-09 2008-10-10 10:33:07 by yuhuobuku
[Gaussian] (求助）这个出错是怎么回事？ (1/106) xiaogang06 2008-10-10 2008-10-10 10:32:08 by yuhuobuku
[Gaussian] 【求助】有效核心势 (0/93) lvsuperman 2008-10-10 2008-10-10 09:02:27 by lvsuperman
有没有做表面活性剂界面模拟的朋友！ (1/186) yuefeng8050 2008-09-10 2008-10-10 05:32:46 by qugm110
[Gaussian] gaussion出错问题 (2/147) saintwen 2008-10-07 2008-10-09 23:43:23 by saintwen
[Gaussian] 【求助】对PBC计算时的结果如何处理？ (0/263) hbnuwangshuling 2008-10-09 2008-10-09 20:45:40 by hbnuwangshuling
ATK QQ群 (0/21) yuan888 2008-10-09 2008-10-09 15:37:32 by yuan888
[求助]请问分子模拟的软件如amber等到什么地方去买？ (1/135) abcdef5237027 2008-10-09 2008-10-09 15:24:27 by gromacs
[Gaussian] [求助]ＢＳＳＥ　结合能和解离能的区别？ (1/931) spkeey 2008-10-07 2008-10-09 10:32:33 by bigface
[Gaussian] 如何计算在不同温度压力下的热力学数值 (6/627) yhl213 2008-10-08 2008-10-09 09:58:51 by yhl213
[Gaussian] 急求：高斯出错信息——在线等 (3/425) dlstella 2008-10-09 2008-10-09 09:39:02 by hbnuwangshuling
好心人推荐个分子间作用力模拟软件 (3/470) lzb7758520 2008-10-07 2008-10-08 18:38:49 by elexware
[Gaussian] gaussian问题请教 (4/222) quantum999 2008-10-07 2008-10-08 16:42:15 by hbnuwangshuling
[其他] 【求助】under-coordination penalty energies (0/63) 玫瑰蜜 2008-10-08 2008-10-08 16:25:20 by 玫瑰蜜
[Gaussian] [求助]有关分子筛的优化 (1/158) 友风 2008-10-06 2008-10-08 15:26:09 by cysqxr
[Gaussian] [求助]振动分析时，图中的物理量怎么计算？如图。 3 (0/48) jysgg1015 2008-10-08 2008-10-08 14:10:58 by jysgg1015
[Gaussian] [求助]过渡态寻找和优化QST2输入的问题 (8/672) sunny_sky681 2008-10-06 2008-10-07 22:18:40 by 農貓
[Gaussian] 【求助】如何将gaussian优化后out或log保存为其他格式 (5/1238) mwhds44 2008-09-28 2008-10-07 20:19:11 by mwhds44
[Gaussian] 《求助》oniom计算单点能 (3/563) xiaoboy185 2008-08-31 2008-10-07 20:15:37 by xiaoboy185
[分子模拟] 【求助】NAMD去水 切片段 (3/298) pinkone 2008-10-06 2008-10-07 11:26:28 by childsliu
[其他] [讨论］有关蛋白质构象研究 (2/217) cloudsea163 2008-05-08 2008-10-07 11:25:54 by tangjun
[Gaussian] 【求助】gaussian03 D01以上的windows版本 100 (3/577) xuxiuhong2002 2008-08-30 2008-10-07 09:51:10 by abbott
[Gaussian] 【求助】如何对坐标进行＂冻结操作＂谢谢！ (9/755) chenyidan 2008-09-08 2008-10-07 09:17:34 by mscic
[Gaussian] [求助]化学反应的速率常数 (4/367) yongtuo 2008-10-05 2008-10-07 08:57:21 by xinzifish
[其他] 【求助】VMD 显示的图像怎样copy到word里 (7/730) tangjikede 2008-09-30 2008-10-06 23:02:36 by tecpenguin
[其他] 【求助】硅薄膜晶粒长大如何模拟？ (3/267) ddx-k 2008-09-05 2008-10-06 19:49:51 by ddx-k
求助：谁能提供一下关于纳米管的分子动力学模拟的软件，谢谢！ (5/605) 求是 2008-06-03 2008-10-06 09:55:01 by wally8962
[Gaussian] 【请教】是否要在参考文献中引用大量作者 (5/424) shuzhong-aoyou 2008-10-04 2008-10-06 08:44:43 by ouyangjie
[Gaussian] 【求助】不同胺的氨基碱性计算? 6 (1/131) loveleben 2008-09-16 2008-10-05 15:09:09 by 布丁3835
[其他] [求助]求化学反应常数手册（第二分册） (0/86) yongtuo 2008-10-05 2008-10-05 13:27:24 by yongtuo
[Gaussian] [专家] Gaussian03的O3LYP是错的 (评阅+2) (5/499) beefly 2008-09-22 2008-10-05 10:19:23 by beefly
[Gaussian] 多个反应物的合成反应如何实现 4 (2/119) thegreenworld 2008-10-03 2008-10-04 14:43:49 by mscic
[Gaussian] 【求助】关于高水平单点能计算 (3/339) flyinsky878 2008-10-04 2008-10-04 14:41:28 by mscic
[Gaussian] 请问活化能计算中，反应物的能量该怎么算 (3/511) 阿扑西林 2008-10-02 2008-10-04 12:56:33 by mscic
[Gaussian] 【求助】用DFT能否计算反应的平衡常数    ( 1 2 ) (10/901) 皓儿165 2008-09-12 2008-10-04 12:44:52 by mscic
[Gaussian] 【求助】计算甲氧基自由基，急！！ (1/181) zhangdi6802 2008-10-03 2008-10-04 10:21:26 by yytsnake
[Gaussian] 求助 酞菁钴优化时出错误 (5/624) lvhaijun 2008-10-02 2008-10-04 10:19:35 by yytsnake
amber10安装方法（zz） (3/524) gromacs 2008-08-25 2008-10-04 08:41:04 by blackwind
[其他] [求助]用g_energy得到的pressure.xvg文件问题 (1/137) suny2005 2008-10-03 2008-10-03 17:44:42 by tianpeipei1983
[Gamess/ ] 【求助】计算BPA 和 DES 的 pKa (2/145) nan01587 2008-10-02 2008-10-02 18:18:45 by nan01587
[Gaussian] 关于配合物计算的一些困惑（可能比较初级） (3/348) Gvtheen 2008-09-29 2008-10-02 16:50:04 by Gvtheen
[Gaussian] 【求助】优化计算一个自由基选择什么方法和基组？ (7/682) zhangdi6802 2008-09-21 2008-10-02 15:16:51 by zhangdi6802
[Gamess/ ] 关于amber安装过程mpi的问题 (1/330) az123 2008-09-27 2008-10-02 10:50:33 by sjtucheng
【求助】蛋白质分子三维重构求助 (5/665) wanggongming 2008-03-27 2008-10-01 08:17:33 by weishenme
[Gaussian] 在输入文件中反应物与产物如何联系起来 1 (8/437) thegreenworld 2008-09-30 2008-09-30 22:40:57 by niliu
[Gaussian] 【求助】构型优化中，scf的作用 (2/218) abbott 2008-09-30 2008-09-30 21:42:24 by yuhuobuku
[Gaussian] 求助用何基组 (9/884) c_d_123 2008-09-24 2008-09-30 01:01:01 by hairan
[Gaussian] 请问用高斯计算关于配合物都能介绍那些性质？ (3/347) oyljw 2008-09-29 2008-09-29 21:27:00 by jysgg1015
[Gaussian] 【求助】计算电子光谱时Singlet-?Sym是什么意思 5 (1/166) 木头harry 2008-09-29 2008-09-29 21:25:33 by jysgg1015
[Gaussian] 【求助】请问Gauss中的electronic states 和 spin states是一个概念吗？ (9/1005) kaluoyi2008 2008-09-28 2008-09-29 09:18:27 by yuhuobuku
[Gaussian] 请问Gauss输出报告中的 S**2 指的是什么呢 (8/1312) kaluoyi2008 2008-09-28 2008-09-29 09:03:55 by yuhuobuku
[Gaussian] 请教关于频率校正的问题 (0/121) achuner 2008-09-28 2008-09-28 16:43:57 by achuner
[Gaussian] 高斯求助！！万分感谢！！ (3/251) zac 2008-09-19 2008-09-28 16:40:49 by 朱三娥
[Gaussian] [求助]在ChemDraw中绘制的大分子，如何转化成能直接导入Gaussian计算的格式    ( 1 2 ) (10/4806) gaohongmei128 2008-09-15 2008-09-28 11:18:02 by mwhds44
[Gaussian] 【求助】gaussian能计算体系中各格点的自旋吗？ (0/59) hbnuwangshuling 2008-09-28 2008-09-28 09:44:14 by hbnuwangshuling
[Gaussian] 【求助】做振动分析出错，请大家帮忙看看时怎么回事？ (0/88) pengjuan296 2008-09-27 2008-09-27 21:26:03 by pengjuan296
[Gaussian] 关于gaussian中计算溶剂化效应的问题 (评阅-2) (7/1454) xiaoboy185 2008-04-29 2008-09-27 20:43:56 by xiaoboy185
[Gaussian] 《求助》关于极化率，偶极距，密度和介电常数的计算 (4/597) xiaoboy185 2008-09-20 2008-09-27 20:42:36 by xiaoboy185
[Gaussian] 求助HOMO-LUMO和磁矩计算，急 (0/186) maoyt77 2008-09-27 2008-09-27 16:32:12 by maoyt77
[Gaussian] 【求助】优化不收敛 (金币≥5)(2/112) 桃子11 2008-09-26 2008-09-27 11:17:24 by houwenjie
[Gaussian] 重水能否形成氢键？ (0/422) yyx19840628 2008-09-27 2008-09-27 11:05:14 by yyx19840628
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