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[热点] 萌生出自己或许不适合搞科研的想法,现在跑or等等看? DonYankess 2026-01-14 刚刚
[CPMD/CP ] 【讨论】电离能的测定 (评阅+1) (4/960) lixf 2010-09-12 2011-11-07 22:11:17 by qujinfeng
[DS/Syby ] 关于DS版权的问题 (3/604) wuhaigang 2011-11-07 2011-11-07 17:45:05 by ts2009
[Monte C ] 【转帖】素数测试(蒙特卡罗算法) (评阅+7) (1/625) zyj8119 2010-09-17 2011-11-07 15:48:15 by xgsheng
[Gromacs ] AMBER中小分子建立了FRCMOD,但是读入leap,依然不能保存参数 (2/1165) sunmuer 2011-11-04 2011-11-05 12:51:50 by jawang
[LAMMPS/ ] 【求助】用分子动力学观点分析 晶体熔化为何除保持一定温度外还需提供一定热量? (评阅+1) (6/1282) 348272083 2010-09-10 2011-11-05 09:53:28 by 木愚
[其他] 美国阿克隆Akron大学招生分子模拟方向博士生 (0/332) yoghurt117 2011-11-04 2011-11-04 18:33:29 by yoghurt117
[MS] 如何利用MS计算一个半导体材料的禁带宽? (模拟EPI+1)(2/1047) duweimin0081 2011-11-03 2011-11-04 09:00:12 by dwmchem
[MS] 新手关于分子动力学模拟初始位置产生 (2/376) yuelingxiao 2011-11-02 2011-11-03 10:55:47 by xiaowu759
[Monte C ] 感觉多孔材料的GCMC领域已经无东西可做了 (9/1729) zyj8119 2011-11-01 2011-11-03 09:04:19 by fiw
[其他] 虫友们知道哪些网站可以下载到分子模拟的fortran代码啊 (7/1379) hxm1989 2011-10-31 2011-11-02 08:49:41 by hxm1989
[其他] BSSE校正结果用多大比例 (0/251) 我是丫头 2011-11-01 2011-11-01 10:43:33 by 我是丫头
[MS] 分子模拟博士工作难找吗?一般待遇怎么样呢?请知道的畅所欲言    ( 1 2 ) (12/2337) qingyongquan 2011-09-10 2011-10-31 19:41:22 by schutsilang
[DS/Syby ] Autodock 打开PDB文件 看不见蛋白图形?? (5/1991) huangrx 2011-10-17 2011-10-31 14:31:11 by shuifen1108
[其他] DPD 边界条件 (0/409) yuelingxiao 2011-10-31 2011-10-31 11:00:25 by yuelingxiao
[MS] MS建模问题:如何在MS中建立模具的凸起结构? (5/896) snchenge8778 2011-10-24 2011-10-30 08:24:37 by zyj8119
[MS] CuNi合金的EAM (5/626) lbbz323 2011-10-28 2011-10-29 21:40:52 by lbbz323
[其他] 分子模拟投稿 (10/1122) 奋斗1s 2011-07-07 2011-10-29 15:05:36 by B4-449
[LAMMPS/ ] 电子激发 (3/449) fengshiquan 2011-10-28 2011-10-29 01:20:45 by ChemiAndy
[LAMMPS/ ] 建模中的原子距离太近,处理距离太近的原子的临界距离怎么确定??? (1/860) xiaorongwei 2011-10-26 2011-10-28 15:44:29 by wuyuxiah
[LAMMPS/ ] 薄膜在lammps条件下的谐振 (5/1662) mengwuyu 2011-10-25 2011-10-27 17:35:13 by dld123
[MS] 构建金属表面模型时表面的选择 (2/400) mirror27 2011-10-26 2011-10-27 09:39:14 by mirror27
[资源] avi转为gif的软件,解压就可以使用 (0/339) fwenling0506 2011-10-26 2011-10-26 18:57:48 by fwenling0506
[MS] MS怎么看一个程序的运行时间? (0/212) 咒冰冻矢 2011-10-25 2011-10-25 17:12:51 by 咒冰冻矢
[Gromacs ] 是不是双路服务器运行gromacs不用MPI啊? (4/833) vallen 2011-10-21 2011-10-24 10:09:14 by vallen
[MS] [关贴]有今年要去北京参加创腾培训的吗? (2/419) 安德 2011-08-10 2011-10-23 20:56:42 by 安德
[Monte C ] 辅助场量子蒙特卡罗 (0/694) mljphy 2011-10-22 2011-10-22 15:36:32 by mljphy
[Monte C ] 由沸石结构设计COF结构 (评阅+3) (模拟EPI+1)(9/1793) zyj8119 2011-10-17 2011-10-21 22:43:14 by huanghl2010
[DS/Syby ] 短肽的三维构象构建 (1/901) rtwen 2011-10-19 2011-10-20 10:03:14 by curiousdog
[Gromacs ] 可读trr文件提取 (0/829) olga88 2011-10-19 2011-10-19 16:48:03 by olga88
[MS] 谁有姜建文的那一篇关于等温吸附的经典的文章啊? (7/1400) 虫尾巴 2011-10-17 2011-10-19 07:11:00 by wg423
[Gromacs ] 算溶液的介电常数用什么办法好算啊 (1/529) plafalines 2011-10-17 2011-10-18 13:29:59 by gazelle0214
[其他] 程序错误求指点迷津 (1/393) 诗意栖居 2011-10-18 2011-10-18 11:21:17 by 从小问起
[DS/Syby ] 有关DS的问题 (7/1072) liuxiu841027 2011-08-31 2011-10-17 14:17:15 by mingzezhong
[DS/Syby ] Autodock对接时是否需要事先设置客体分子方向 (模拟EPI+1)(1/341) 可米kemi 2011-10-15 2011-10-16 21:02:17 by xd200620940
[其他] 【转发】【重要规定】除《文献互助区》外,其他区,严禁进行任何科研书籍、文献的互助 (0/310) zzy870720z 2011-10-16 2011-10-16 09:42:29 by zzy870720z
[其他] 【求助】晶胞边界如何处理,谢谢! (2/397) luckyheizi 2010-08-11 2011-10-15 16:23:58 by csuxt
[Monte C ] 寻求项目合作 (1/399) honglyn 2011-08-20 2011-10-15 10:10:02 by 小于8788
[其他] 力场参数的意义 (0/365) Road2011 2011-10-14 2011-10-14 15:21:06 by Road2011
[Gromacs ] 【求助】Alignment of Membrane and Protein选择中心的问题(已解决) (8/1025) nufang19a 2011-03-02 2011-10-13 17:00:54 by 123690797
[其他] 散金。。。。    ( 1 2 3 ) (118/2410) 御剑江湖 2011-09-24 2011-10-11 14:26:56 by cuiyoutian88
[MS] 晶体吸附 (5/695) lavinia 2011-09-02 2011-10-09 21:57:40 by gyldmy
[Monte C ] 【求助】在网上哪里能查到过渡金属元素的Goldschmidt原子半径? (2/536) x56781234 2011-03-04 2011-10-08 21:04:09 by chenjerry
[其他] 【求助】VMD显示轨迹文件会出现很多线 (评阅+1) (2/2048) shengxiang 2010-09-08 2011-10-07 17:27:02 by winterz
[MS] MSdiscover氢键分析 (7/823) lucky560 2011-09-02 2011-10-04 21:01:03 by lucky560
[DS/Syby ] 【求助】SYBYL-分子读入后COMFA不能给出数值时什么原因? (6/1347) sijifengsd 2010-08-09 2011-10-03 09:36:58 by 军中绿草柏
[其他] 边缘电荷如何处理? (0/204) njn0516 2011-10-01 2011-10-01 22:56:08 by njn0516
[其他] [关贴]如何进行激动剂的虚拟筛选 (0/179) nathanzcl 2011-10-01 2011-10-01 18:21:07 by nathanzcl
[LAMMPS/ ] LAMMPS中非周期性边界条件 (0/478) xiaorongwei 2011-09-30 2011-09-30 14:08:56 by xiaorongwei
[DS/Syby ] 请高手指导,我的pymol为何不显示氢键 (4/5415) wohaihao 2011-09-23 2011-09-29 16:49:27 by tjegg
[其他] Karplus被预测为今年诺贝尔奖候选人 (1/652) voleyes 2011-09-28 2011-09-29 04:04:42 by yahoohoo
[MS] 模拟退火 (2/895) 朱雪婷 2011-09-26 2011-09-28 08:23:56 by 朱雪婷
[DS/Syby ] audock 配体的准备 (2/330) helitrope 2011-09-26 2011-09-27 21:06:16 by helitrope
[DS/Syby ] 用autodock计算结合能(结合oniom方法) (2/1610) helitrope 2011-09-26 2011-09-27 21:05:15 by helitrope
[其他] 现在国外做生物体系动力学模拟的组 (0/180) shabeir 2011-09-27 2011-09-27 13:34:52 by shabeir
[其他] 【求助】吸附脱硫 (1/333) alfalfaxc 2011-04-11 2011-09-24 15:38:34 by zkzm
[Gromacs ] 跨节点用MPI,nnode文件怎么写? (0/298) dubo 2011-09-22 2011-09-22 22:43:11 by dubo
[其他] 【求助】那些软件能用作结晶动力学 (1/513) liuguan 2010-07-15 2011-09-22 15:56:24 by ccxxhehe
[LAMMPS/ ] 【讨论】用fortran 编写分子动力学程序,仿真气体分子团簇结构? (2/748) yangbob 2011-01-26 2011-09-22 01:23:03 by utdwang
[其他] 【求助】fedora 13可以安装MS4.4吗? (评阅+1) (1/226) blueybz 2010-09-15 2011-09-20 16:44:28 by liliracial
[其他] 大家可以贴出自己做的方向或者模拟处理的一种小技巧可以说说! (评阅+2) (1/163) liuguan 2011-09-19 2011-09-19 20:24:30 by liuguan
[其他] 【求助】高斯输出文件中如何得到对于某一激发态轨道跃迁贡献 (1/1309) 王洪斐 2010-07-12 2011-09-19 15:15:13 by cwdong8309
[Gromacs ] 如何消除vmd记忆 (0/238) dndxwoaini 2011-09-19 2011-09-19 10:46:45 by dndxwoaini
[MS] 关于Reflex Powder Slove (0/193) zhaoyancha 2011-09-17 2011-09-17 20:48:41 by zhaoyancha
[其他] 4月底分子模拟板块活动,“十大星虫”评选结束,每位星虫奖励20个金币。    ( 1 2 ) (评阅+30) (12/1973) 御剑江湖 2011-05-18 2011-09-17 09:42:14 by yylazy
[MS] 有人用mesocite模块吗?大家讲讲怎么用的!不胜感激 (1/502) 李庆银 2011-09-12 2011-09-16 09:34:53 by 李庆银
[LAMMPS/ ] 平衡分子动力学与非平衡分子动力学 (1/1614) lhllookatme 2011-09-15 2011-09-15 20:23:42 by wang06x
[Gromacs ] 拉伸回复实验 (1/319) xulinan 2011-09-09 2011-09-15 20:02:22 by olga88
[MS] 分子模拟书记推荐 (1/348) lavinia 2011-08-30 2011-09-14 10:29:35 by 254875053
[MS] Y型分子筛反应模拟 (2/276) lingmingli 2011-09-07 2011-09-14 09:04:14 by lingmingli
[Gromacs ] 连接集群时,有时候小键盘不管用怎么办? (5/520) dubo 2011-09-11 2011-09-13 21:56:01 by bay__gulf
[LAMMPS/ ] 校正扩散系数及传递扩散系数 (0/940) xiaoyuanlong 2011-09-13 2011-09-13 13:57:07 by xiaoyuanlong
[Gromacs ] 【求助】Amber 里 distance restraints是怎么限制的呢? (1/353) zhj10.26 2011-03-20 2011-09-13 09:24:13 by lanlanok
[Gromacs ] 蛋白质中特殊残基(氨基酸)的处理 (0/931) stephone 2011-09-12 2011-09-12 21:10:32 by stephone
[Gromacs ] openbabel 可以把高斯的gjf输入文件转成tinker 的txyz文件么 (0/678) leon583520 2011-09-12 2011-09-12 18:33:44 by leon583520
[Gromacs ] l_cc_c_9.0.032_ia32.tar.gz 的license那位有啊,谢谢 (0/178) bbslover 2011-09-11 2011-09-11 19:13:54 by bbslover
[Gromacs ] amber9: make test.serial 有一步过不去 (0/305) bbslover 2011-09-11 2011-09-11 07:52:25 by bbslover
[DS/Syby ] 请问醇羟基上的氧可以作为氢键受体吗? (7/2311) qixingbao07 2011-06-27 2011-09-08 11:50:31 by magicyao
[DS/Syby ] 如何判断蛋白的几条链是否对称 (1/412) bbslover 2011-09-05 2011-09-08 11:37:01 by 绿茶QJM
[Gromacs ] 蛋白loop断开,如何修补呢? (0/314) bbslover 2011-09-08 2011-09-08 06:44:18 by bbslover
[Gromacs ] 【活动】又是一年招聘开始了,你身边做模拟的朋友都去哪了?    ( 1 2 ) (评阅+50) (63/2444) dubo 2011-09-05 2011-09-07 16:20:25 by lingmingli
[Gromacs ] mpirun -np 8 mdrun_mpi -v -s 这步出错 (1/2392) bbslover 2011-09-06 2011-09-07 10:52:29 by bbslover
[Gromacs ] 【求助】在用mm_pbsa.pl 计算自由能时出现了以下的提示是什么意思? (1/293) voleyes 2011-03-08 2011-09-06 17:28:08 by 200699wang
[Monte C ] 各位也可以晒一晒自己写的模拟代码 (8/476) zyj8119 2011-09-06 2011-09-06 14:38:40 by zyj8119
[其他] 【求助】SYBYL-X1.1中预测化合物毒性的模块是哪个?谢谢 (2/396) zhanpeng1982 2011-03-09 2011-09-05 19:25:19 by chemozhang
[其他] 【分子模拟版迎新】介绍自己领金币    ( 1 2 ) (评阅+10) (10/917) cenwanglai 2011-08-22 2011-09-05 14:48:42 by pyy39518768
[其他] 热力学计算 (2/300) 朱雪婷 2011-09-04 2011-09-05 13:06:37 by 朱雪婷
[MS] 能够实现DPD功能的软件 (1/1298) ghy8879 2011-08-29 2011-09-04 13:19:36 by yaokara
[MS] 我用MS的discover模块,动力学模拟苯,为什么是非平面结构 (1/212) kingswordscu 2011-09-01 2011-09-02 16:52:10 by kingswordscu
[Gromacs ] pull code 输出文件含义 (0/1098) 魏将何在 2011-09-02 2011-09-02 16:21:37 by 魏将何在
[Gromacs ] 【求助】pbsa的一个问题,计算时出错请高手帮忙 (5/1080) 428616 2010-06-09 2011-09-02 09:09:50 by chenhang07
[其他] 【其他】庆祝计算模拟区成立三周年活动暨区刊《RCS》创刊一周年    ( 1 2 3 4 5 6 .. 19 ) (评阅+198) (186/6067) fegg7502 2010-11-01 2011-09-02 01:29:59 by mdl520
[LAMMPS/ ] [关贴]lammps中有关brenner势函数的问题 (1/1006) xuri984105 2011-08-11 2011-09-01 16:25:27 by xieluxielu
[其他] 请教氢键相互作用显示问题 (2/466) PSA 2011-08-30 2011-08-31 10:35:05 by 读万卷书
[LAMMPS/ ] 安装包 (0/229) 5432love 2011-08-30 2011-08-30 09:01:19 by 5432love
[其他] 【分子模拟版LOGO设计有奖征集】作品上交处,禁止灌水。 (评阅+55) (5/582) 御剑江湖 2011-07-15 2011-08-30 00:54:13 by ts2009
[其他] 【求助】对MSD图的讨论问题 (2/503) lucky560 2011-02-13 2011-08-29 20:55:19 by zzz15412
[MS] 【求助】在MS中,如何把一个体系中所有的键长都测量出来。 (评阅+1) (4/2297) amynihao 2011-04-13 2011-08-29 17:06:08 by nihao000
[Gromacs ] 对于不同初速度的轨迹大家怎么处理? (0/295) shabeir 2011-08-29 2011-08-29 15:56:32 by shabeir
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