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[热点] 求助一下有机合成大神 eihua 2026-01-22 刚刚
[MS] [已完结]非晶合金的模拟 (0/318) 1026580419 2012-04-23 2012-04-23 11:32:07 by 1026580419
[其他] [已完结]布朗动力学模拟中的时间步长如何选择？ (2/506) lpc_zard 2012-04-16 2012-04-23 11:24:36 by chaizhm
[MS] [已完结]MS 动力学 ：冻结问题 (4/668) xiuhui 2012-04-21 2012-04-23 10:51:04 by caijj09
[DS/Syby ] [已完结][关贴]关于GOLD和autodock的打分函数和自由能计算 (0/1815) cfmzxf84 2012-04-23 2012-04-23 10:33:16 by cfmzxf84
[其他] [已完结]MISIC分子模拟软件 (0/412) coyboy1 2012-04-22 2012-04-22 21:49:35 by coyboy1
[DS/Syby ] [已完结]autodock 分子力场分析 (3/1108) muye1001 2012-02-29 2012-04-22 20:37:55 by perfectshit
[专家会诊] [已完结]如何将excel表格里的产品目录转化成sdfile (1/985) whitebaby 2012-04-10 2012-04-22 08:58:17 by 药物设计
[DS/Syby ] [已完结]小分子物质的模拟 做对接用 (2/378) wanzi2222 2012-04-10 2012-04-22 01:42:44 by 药物设计
[MS] [已完结]求助 (0/118) 1026580419 2012-04-21 2012-04-21 23:15:16 by 1026580419
[Gromacs ] [已完结][关贴]amber怎么更改计算的CPU设置？    ( 1 2 ) (12/870) 903566945 2012-04-18 2012-04-21 16:17:02 by 903566945
[Gromacs ] [已完结]新手学习Gromacs 大概需要多少时间 (8/2529) 卢圣国 2012-03-24 2012-04-21 11:48:47 by mumun
[Gromacs ] [已完结]双铜中心蛋白做分子动力学，如何处理Cu离子立场参数 (1/600) floon 2012-04-20 2012-04-21 11:19:11 by sinokang
[MS] [已完结][关贴]MS5.0的CCDC模块使用时出现的问题 (1/241) 北木 2012-04-21 2012-04-21 11:02:20 by 北木
[MS] [已完结]求Ln（4CH2OH-DPA）3的pdb或是cif格式的文件，谢谢 (0/273) pyymayday 2012-04-21 2012-04-21 10:20:23 by pyymayday
[MS] [已完结]求SAPO-34分子筛的cif文件 (2/855) laolu113 2012-03-22 2012-04-21 08:34:20 by laolu113
[MS] [已完结]ds做动力学优化 (6/942) yuguangyun 2012-04-17 2012-04-20 18:46:43 by yuguangyun
[MS] [已完结]这个错误提示怎么回事？ (4/462) mumun 2012-04-18 2012-04-20 16:40:27 by mumun
[Gromacs ] [已完结]gromacs模拟 (4/1276) liuyusuc 2012-04-14 2012-04-20 16:36:16 by liuyusuc
[专家会诊] [已完结]哪位高手能帮忙算一下以下几种物质的 介电常数！！！ (0/436) yuhuier_2008 2012-04-20 2012-04-20 15:10:02 by yuhuier_2008
[其他] [已完结]关于甲基氧化吗啉（NMMO）计算 (0/221) liushimeng 2012-04-20 2012-04-20 10:01:03 by liushimeng
[MS] [已完结]MS安装求助    ( 1 2 ) (18/716) 六世之爱 2012-03-14 2012-04-20 09:09:33 by pfabc0826
[LAMMPS/ ] [已完结]mpirun noticed that process rank 6 with PID 5098 on node (0/4601) daofman 2012-04-20 2012-04-20 00:11:17 by daofman
[Gromacs ] [已完结][关贴]ambertools安装问题 (1/2132) 0419xuhao 2012-04-19 2012-04-19 23:36:00 by liyincumt
[MS] [已完结]dynamics time是不是驰豫时间？ (3/764) wangyiyongwz 2012-04-19 2012-04-19 20:16:04 by zx2456
[其他] [已完结]MDynaMix SDF (0/292) memgr 2012-04-19 2012-04-19 20:10:05 by memgr
[MS] [已完结]MS分子模拟的截断半径该怎么设？ (4/2198) xiuhui 2012-04-18 2012-04-19 09:19:29 by q1036210267
[其他] [已完结]怎样将ChemOffice做的图片变小    ( 1 2 ) (11/1461) 杨学舜 2011-12-08 2012-04-19 05:17:55 by dsmeng
[MS] [已完结]请求帮忙计算一下N2，CH4，CO2这三种分子的极化率！ (0/1561) 1278183288 2012-04-18 2012-04-18 20:58:54 by 1278183288
[MS] [已完结]请问minimizer 后一定要收敛吗？ (6/1199) xiuhui 2012-04-17 2012-04-18 17:34:17 by chaizhm
[MS] [已完结]急求，谢谢各位给出宝贵意见 (9/1001) sqbin0615 2012-04-13 2012-04-18 11:36:55 by chaizhm
[MS] [已完结]MS安装出问题，求指导？ (2/302) yy1408 2012-04-17 2012-04-18 10:36:54 by hautchunfeng
[MS] [已完结]请问MS模拟中提示Error: Energy - nonbond: ......... (3/775) wangyiyongwz 2012-04-17 2012-04-18 10:13:06 by wangyiyongwz
[其他] [已完结]请问虫友，这个图片 使用什么软件画出来的？ (4/1350) fjzhao 2012-01-19 2012-04-17 23:23:23 by chenweiguang
[LAMMPS/ ] [已完结]LAMMPS是否适用于研究小型有机分子的溶剂效应？ (4/1309) liyincumt 2012-04-17 2012-04-17 22:19:23 by liyincumt
[MS] [已完结]外行向各位高手请教一下使用ms或者类似软件如何实现晶格嵌套图？比如图示的样子。 (3/901) MANOWAR 2012-04-16 2012-04-17 20:50:33 by zdms
[MS] [已完结][关贴]用MS如何计算界面超量，在水油界面处的界面超量 (0/213) wp2178337 2012-04-17 2012-04-17 20:49:22 by wp2178337
[Monte C ] [已完结]作图求助：做MuSic－GCMC的同学都用什么软件作结构图？ (3/961) alan8410 2012-04-16 2012-04-17 20:44:41 by zyj8119
[MS] [已完结]MS里切表面后build layers和晶格 redefine lattice后build layers结果相同吗？ (1/1265) liyangsdu 2012-04-16 2012-04-17 18:04:29 by xiaowu787
[LAMMPS/ ] [已完结]纳米管填充水data文件的构成？ (1/500) cs24451 2012-04-17 2012-04-17 16:49:37 by redmat
[Gromacs ] [已完结]用gromacs做传热 (0/340) zhongyunxia 2012-04-17 2012-04-17 10:30:07 by zhongyunxia
[MS] [已完结][关贴]用过Discover的虫子进来帮下忙 (1/349) caijj09 2012-04-16 2012-04-17 10:11:43 by 青菜001
[Gromacs ] [已完结]autocorrelation function (0/295) Alice6078 2012-04-17 2012-04-17 03:12:18 by Alice6078
[MS] [已完结][关贴]模拟有机分子在固体表面吸附出现问题 (0/710) caijj09 2012-04-16 2012-04-16 10:04:31 by caijj09
[Gromacs ] [已完结]amber分子模拟结果 (0/265) 措诺有嘉 2012-04-16 2012-04-16 09:08:45 by 措诺有嘉
[DS/Syby ] [已完结]紧张求助DS操作 (0/226) muye1001 2012-04-15 2012-04-15 18:41:34 by muye1001
[MS] [已完结]二氧化硅地层吸水模型如何建立 谢谢啦 (2/644) hjfdgg 2012-04-13 2012-04-14 21:28:36 by hjfdgg
[MS] [已完结]本人新手，希望学做分子筛，希望各位大侠给点意见。。。。。。。。。 (4/761) 一起来化学 2012-04-09 2012-04-14 10:43:52 by caijj09
[MS] [已完结][关贴]怎么把离子加到 已经切好的表面 (0/186) caijj09 2012-04-14 2012-04-14 10:41:16 by caijj09
[MS] [已完结]MS 用Dmol3时出现问题，求高手解答    ( 1 2 ) (10/1082) caijj09 2012-04-13 2012-04-14 08:50:22 by 安德
[MS] [已完结]分子模拟期刊 (5/856) liliyin 2012-02-20 2012-04-13 17:36:55 by caijj09
[MS] [已完结]hyperchem的数据在哪？ (1/546) spit 2012-04-09 2012-04-13 17:04:54 by janet466158
[DS/Syby ] [已完结]求助，使用DS查看蛋白质序列时出现的问题 (0/601) 匿名的简化字 2012-04-13 2012-04-13 13:37:45 by 匿名的简化字
[LAMMPS/ ] [已完结]dump image 怎么输出 (1/1228) shielia 2012-01-03 2012-04-13 13:05:46 by 曾一晚
[MS] [已完结]TINKER中使用NPT系综应该如何设定初始压力使其保持在1atm (0/369) zhangnaxf 2012-04-13 2012-04-13 10:58:15 by zhangnaxf
[MS] [已完结]anti-Jander模型的物理意义和原始假设的文献 (0/466) hanxinghan 2012-04-13 2012-04-13 10:20:25 by hanxinghan
[其他] [已完结]如何确定激酶的gatekeeper残基是哪一个？ (4/1158) win雨 2012-04-12 2012-04-13 08:41:29 by win雨
[MS] [已完结]summarized population analysis 各个数据代表什么意思，怎么知道一个分子的磁性？ (0/460) hth1289 2012-04-12 2012-04-12 21:59:06 by hth1289
[LAMMPS/ ] [已完结]linux下的g++问题 (3/623) lbh_xt 2012-04-11 2012-04-12 21:36:14 by tenkou
[Gromacs ] [已完结]gromacs 安装 (0/395) wanghuan7197 2012-04-12 2012-04-12 17:05:06 by wanghuan7197
[MS] [已完结][关贴]MS 优化时能量一直剧烈波动该怎么处理 (评阅-5) (3/1198) caijj09 2012-04-11 2012-04-12 16:44:04 by caijj09
[Gromacs ] [已完结]想计算配体和受体之间的氢键 能运行 (0/734) codyliu 2012-04-12 2012-04-12 12:30:38 by codyliu
[MS] [已完结]大侠好，求助 (0/129) 水影恋镜 2012-04-12 2012-04-12 10:47:17 by 水影恋镜
[MS] [已完结]key文件？？？ (0/136) zxl523 2012-04-12 2012-04-12 09:16:52 by zxl523
[LAMMPS/ ] [已完结]Lammps中可不可以设置电子温度 (2/766) fengshiquan 2012-04-11 2012-04-11 19:12:42 by zsjan
[MS] [已完结]Pd常用的基组。。。。 (1/404) 一起来化学 2012-04-10 2012-04-11 18:44:23 by 一起来化学
[Gromacs ] [已完结][关贴]求助动力学只需要一段肽链的相关文献 (0/231) cfmzxf84 2012-04-11 2012-04-11 16:21:44 by cfmzxf84
[其他] [已完结]请教一下，关于晶格动力学模型，含义，如何建立等 (2/348) xffla 2012-01-29 2012-04-11 06:55:27 by xffla
[Gromacs ] [已完结][讨论交流] 分子动力学+分子对接=什么配置? (3/1425) 小李飞到 2012-04-10 2012-04-10 23:18:57 by leo1252
[LAMMPS/ ] [已完结]error: thermo compute does not compute scalar (1/3499) shielia 2012-02-23 2012-04-10 18:23:34 by lijun_255001
[MS] [已完结]MS里如何计算X-射线衍射光谱？ (3/933) weiyongkai 2012-04-10 2012-04-10 15:53:20 by caijj09
[Gromacs ] [已完结]gromacs新手求助 （CO2的top文件生成过程） (0/1063) zhangfan2192 2012-04-10 2012-04-10 12:32:31 by zhangfan2192
[MS] [已完结]能否用MS来计算氢键的能量？ (0/714) a123hu3075 2012-04-10 2012-04-10 09:55:09 by a123hu3075
[DS/Syby ] [已完结]求助：本人新手，想分段同源建模，不知道用什么软件和方法？    ( 1 2 ) (11/2767) scusmf 2012-02-27 2012-04-10 00:47:41 by jackyma
[MS] [已完结]如果蛋白序列N或者C末端多了6个组氨酸，怎么分析蛋白结构呢？ (4/1472) cclion 2012-04-08 2012-04-09 22:41:22 by cclion
[专家会诊] [已完结]在线等待请教关于聚合物与非溶剂相互作用的模拟问题 (1/398) shendx1986 2012-04-05 2012-04-09 22:34:07 by jiaoyixiong
[Monte C ] [已完结]求GCMC计算hard sphere 流体的径向分布函数 (0/436) jiangjian 2012-04-09 2012-04-09 20:27:41 by jiangjian
[MS] [已完结]氯离子在高聚物中的扩散问题 (0/272) 青菜001 2012-04-09 2012-04-09 19:53:59 by 青菜001
[MS] [已完结]MS吸附能如何取平均值 (6/1226) xiuhui 2012-04-06 2012-04-09 08:59:09 by 青菜001
[Gromacs ] [已完结]【求助】求1OMB.PDB文件 (1/381) mengsk 2012-04-08 2012-04-08 21:54:19 by zh1987hs
[DS/Syby ] [已完结]谁能给我介绍一下Catalyst软件的模块组成和主要功能啊？ (2/469) liuwei4410 2011-05-14 2012-04-08 19:00:41 by jumper158
[MS] [已完结]在MS计算建模中，晶胞中分子个数对于结算结果HOMO,LUMO有影响吗？ (0/319) hth1289 2012-04-08 2012-04-08 16:54:49 by hth1289
[Gromacs ] [已完结]动力学的平衡状态判定依据只能看RMSD吗？请帮忙看看这个快10ns的结果稳定否，谢谢 (2/888) cfmzxf84 2012-04-07 2012-04-08 08:53:52 by wshzxcc
[MS] [已完结]请问谁知道怎么在MS中设置晶胞内分子的个数 比如（TiO2)16 (TiO2)4 (1/991) hth1289 2012-04-07 2012-04-07 22:46:34 by chaizhm
[Gromacs ] [已完结]求助NAMD做动力学遇到的问题 (0/270) speculiar 2012-04-07 2012-04-07 09:26:44 by speculiar
[LAMMPS/ ] [已完结]lammps并行打开mpi失败 (2/923) zura 2012-04-05 2012-04-05 09:20:33 by zura
[专家会诊] [已完结]如何计算蛋白质相互作用面上的各种作用力 (1/602) md546169161 2012-04-04 2012-04-05 09:03:44 by loudonghua
[MS] [已完结]用MS构建羟基磷灰石的模型 (3/1230) aoteman6 2012-04-03 2012-04-04 20:41:30 by UncleAhead
[MS] [已完结]用Ms软件切偏矾酸铯晶体的厚度 (0/195) tomoyaayu 2012-04-04 2012-04-04 09:32:12 by tomoyaayu
[MS] [已完结]adsorption locator和sorption (1/1792) 雨中树下 2012-02-24 2012-04-03 22:12:35 by alphawei
[DS/Syby ] [已完结]求助AUTODOCK中怎么移动分子 (4/1567) muye1001 2012-02-27 2012-04-03 21:14:11 by longdlut
[DS/Syby ] [已完结]分子对接打多少分有实际意义 (4/3777) 虎虎猪 2012-02-24 2012-04-03 20:57:43 by longdlut
[专家会诊] [已完结]求助：linux下运行autodock/docking/docking parameters时出错 (1/516) 茜茜茜茜 2012-03-17 2012-04-03 19:52:09 by longdlut
[DS/Syby ] [已完结]autodock配体的键断裂 (2/732) wqx1990 2011-11-03 2012-04-03 17:23:09 by longdlut
[DS/Syby ] [已完结]autodock rmsd计算偏大 (2/1078) greatlse 2012-03-24 2012-04-03 15:39:35 by longytu
[DS/Syby ] [已完结]关于AUTODOCK学习后的一些疑惑求解。 (4/1108) 可米kemi 2011-11-29 2012-04-03 04:56:58 by longytu
[LAMMPS/ ] [已完结]lammps invilid command-line argument (3/2131) liuxun200376 2012-03-28 2012-04-03 04:46:09 by sdzjc1988
[MS] [已完结]forcite的restart (0/513) tsadaye 2012-04-03 2012-04-03 00:17:18 by tsadaye
[Gromacs ] [已完结]GROMACS安装时总是出现configure: error: Unknown FFT library，请问是什么原因 (9/3063) hjun79 2012-03-26 2012-04-02 18:54:46 by dubo
[DS/Syby ] [已完结]autodock 4 对接中考虑水分子吗？ (4/1390) merryapple 2012-02-29 2012-04-02 17:26:25 by longytu
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