24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|模拟EPI排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 订阅

管理团队 (金币库 69622 充值 )

主管区长：
月只蓝小红豆
主管版主：
abinitio沙漠猎人

杰出贡献者

专家顾问：
pigrassoxox6085lsloneilbrucefanjerkwin
荣誉版主：
wuli8lei0736nono2009fegg7502ghcacjzzy870720zuuv2010御剑江湖yjcmwgkjiaoyixiongcenwanglaiben_ladengljw4010
荣誉成员：
余泽成
20971172/210首页上一页170171172173174175下一页
全部 专家会诊 MS LAMMPS/DL_POLY Gromacs/Amber/NAMD DS/Sybyl/Autodock Monte Carlo ME/Gulp Hyperchem CPMD/CP2K 资源 其他 版务
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 越来越担心硕士毕业后没有竞争力了 zuesli 2026-11-03 刚刚
[Gromacs ] [已完结]离子液体（阳离子为烯丙基咪唑氯）力场求助 (4/1070) 604758762 2012-05-15 2012-05-20 13:34:10 by 604758762
[其他] 【求助】构建纳米管模型 (评阅+1) (7/1669) tianer122516 2010-11-02 2012-05-20 12:50:26 by feixue163
[MS] [已完结]哪个模块可以模拟冷却过程，设置起始温度和终了温度，冷却时间（冷速）的？ (4/666) 风雪飘 2012-05-12 2012-05-19 22:29:05 by 973489386
[DS/Syby ] [已完结]如何在sybyl里用命令行修改小分子的atom id number (2/866) mary0312332 2012-05-17 2012-05-19 15:39:00 by tjegg
[MS] [已完结]应力与应变的关系 (1/556) 1026580419 2012-05-16 2012-05-19 15:05:18 by huixia_03
[MS] [已完结]力学性能的计算模拟值比实验值和文献值大1000倍 (1/560) 琊澈 2012-05-17 2012-05-19 15:02:15 by huixia_03
[MS] [已完结][关贴]关于3D periodic system的问题 (5/1136) jiden 2012-05-07 2012-05-19 13:57:26 by jiden
[Gromacs ] [已完结]TOP文件如何编写？ (2/795) xingyanfei 2012-05-18 2012-05-19 09:00:06 by jiaoyixiong
[Hyperch ] [已完结]Hyperchem里怎样选择优化一个分子？ (0/1873) ValYu 2012-05-18 2012-05-18 22:23:19 by ValYu
[其他] [已完结]求助文献！ (5/500) fym11fym 2012-05-17 2012-05-18 22:03:04 by fym11fym
[DS/Syby ] 同源建模需要准备哪些资料 (5/1841) shampaign 2012-04-03 2012-05-18 21:34:32 by ghs25372216
[MS] [已完结]动力学模拟后能否单独定义原子为set计算set间的势能等的关系呢 (1/371) 定心石 2012-05-18 2012-05-18 20:26:50 by chaizhm
[MS] [已完结]MS的工具条灰白不能用！ (3/505) wangyiyongwz 2012-05-14 2012-05-18 19:59:20 by jiden
[MS] [已完结]Autodock只能进行受体与配体1:1的对接吗 急急急 (4/1081) fight1man 2011-11-17 2012-05-18 15:45:38 by 小油条
[MS] transition state (0/292) djz0924 2012-05-18 2012-05-18 09:57:22 by djz0924
[Gromacs ] [已完结]自由能能表明什么？望指教 (2/547) sxsfdx 2012-05-17 2012-05-18 09:34:08 by sxsfdx
[专家会诊] 甘氨酸Gly,脯氨酸Pro,这两种氨基酸也很保守是因为有什么特点? (8/4385) 547star 2012-05-15 2012-05-18 08:51:01 by 547star
[MS] [已完结]ms中的discover跑完dynamics，如何得到粘性？ (4/786) huixiecn 2012-05-14 2012-05-17 22:22:02 by visualization
[其他] [已完结][关贴]关于如何画机物水溶液的立体图问题 (0/273) wjlsj258 2012-05-17 2012-05-17 17:10:33 by wjlsj258
[Gromacs ] [已完结][关贴]如何将1IGY的pdb文件转换为psf文件？ (0/540) xingyanfei 2012-05-17 2012-05-17 16:27:40 by xingyanfei
[Gromacs ] [已完结]top文件 (5/1127) liudiwen 2012-05-12 2012-05-17 15:32:27 by visualization
[其他] [已完结]pull code限制距离出错 (2/533) xiaowu759 2012-05-17 2012-05-17 12:45:31 by xiaowu759
[Gromacs ] [已完结]哪种软件可以如何实现体系中某些分子动？ (4/1545) astringent 2012-05-16 2012-05-17 07:28:43 by jiaoyixiong
[资源] [已完结][关贴]求助软件CHARMM34或以上版本，感激不尽！！！ (2/526) rhyme_xie 2012-05-16 2012-05-16 21:52:07 by rhyme_xie
[DS/Syby ] [已完结][关贴]MD里面的原子测量~~~~~ (1/740) zxl523 2012-05-15 2012-05-16 21:50:00 by limaoxiang
[其他] [已完结]分子模拟中盒长的设定的方法 (5/1271) liulinlinyan 2012-05-14 2012-05-16 21:46:54 by limaoxiang
[其他] 求助一个DNA片段的构型优化用什么软件好 (3/770) pengkai 2012-05-16 2012-05-16 20:07:26 by jiaoyixiong
[Gromacs ] [已完结]用OPLS力场模拟环己酮 (0/351) 无巢候鸟 2012-05-16 2012-05-16 19:07:51 by 无巢候鸟
[MS] [已完结]求助MS软件中Sorption模块的使用案例 (6/2098) 2006201619 2011-11-17 2012-05-16 16:58:12 by mirror27
[Gromacs ] [已完结][关贴]请教Gromacs的src目录下文件夹mdlib的信息，谢谢 (0/232) jackie309 2012-05-16 2012-05-16 14:52:50 by jackie309
[LAMMPS/ ] [已完结]怎样在做MD之前对分子体系先进行最小化--------DL_POLY (5/1357) vallen 2012-05-07 2012-05-16 09:13:46 by dreamfly_ykf
[DS/Syby ] [已完结]macromodel动力学结果如何分析？ (0/524) win雨 2012-05-15 2012-05-15 21:43:50 by win雨
[Gromacs ] [已完结]只在z方向加压强，xy平面面积固定，如何设定？ (4/1918) sxsfdx 2012-05-15 2012-05-15 20:52:05 by sxsfdx
[资源] 6th-ICMS&I生命科学论文集 (4/763) blue_cat 2012-05-13 2012-05-15 17:16:27 by cuiyoutian88
[LAMMPS/ ] 无机氧化物体系Lammps适合吗？ (1/676) didi5158 2012-05-15 2012-05-15 15:55:45 by badercao
[MS] [已完结][关贴]MS Dmol优化出现/bin/rm: cannot remove directory 的错误，帮忙解决下吧！ (3/1467) qyyos 2012-05-14 2012-05-15 14:43:29 by qyyos
[专家会诊] [已完结]amber 动力学中 rst文件出错 (1/825) lanlanok 2012-02-20 2012-05-15 13:26:54 by 903566945
[DS/Syby ] [已完结]Dock6文件准备过程中sphgen步骤报错 (2/748) yeli210 2012-04-10 2012-05-15 11:22:23 by yjdai
[Gromacs ] [已完结]求助gromacs如何统计区域的温度分布？ (0/493) sheva7love 2012-05-15 2012-05-15 08:54:35 by sheva7love
[其他] Journal of Molecular Modeling还是SCI么？ (4/1399) smallhawk 2012-05-13 2012-05-15 01:05:41 by smallhawk
[MS] 如何用MS建立表面、水、蛋白的模型 (4/2150) 上善若水-川 2012-04-17 2012-05-14 21:12:22 by 上善若水-川
[MS] [已完结]怎么用CASTEP计算SnO2（110）面单个原子的PDOS (1/669) gglg1987 2012-05-14 2012-05-14 19:29:14 by 飞哥000
[MS] [已完结]频率计算失败 (2/343) lingmingli 2012-05-14 2012-05-14 16:00:46 by lingmingli
[Gromacs ] 【求助】用Gromacs模拟小分子药物及一定辅料在水溶液中的形态该，该如何开始？ (6/1954) Youngchsh 2011-04-02 2012-05-14 15:09:31 by visualization
[MS] [已完结]ms5.5 windows版安装出错请教 (0/357) xjz_zjx 2012-05-14 2012-05-14 15:07:50 by xjz_zjx
[MS] [关贴]密度问题？？？ (6/1412) zxl523 2012-04-14 2012-05-14 10:53:17 by zxl523
[MS] [已完结]第一性原理 二氧化锡锆以及同周期，主族元素掺杂计算结果 (0/325) dq20081935 2012-05-14 2012-05-14 09:45:36 by dq20081935
[DS/Syby ] [已完结]autodock里的cluster (3/1376) lid5251 2012-05-11 2012-05-14 09:06:10 by zh1987hs
[其他] [已完结]求等量吸附热（isosteric heat）问题 急！ (1/1054) fishfly80 2012-05-10 2012-05-13 21:46:24 by fishfly80
[LAMMPS/ ] [已完结]请问势函数在lammps官网中怎么下载？ (6/4040) 水影恋镜 2012-05-12 2012-05-13 16:43:47 by 水影恋镜
[Gromacs ] [已完结][关贴]AMBER11+AmberTool1.5安装出错（ 显卡型号GTX680） (6/2769) mengyan142 2012-05-09 2012-05-13 16:28:30 by sosako
[MS] [已完结]在Materials Studio中怎样得到所选择的原子的坐标？ (2/8394) wangyiyongwz 2012-05-11 2012-05-13 09:42:03 by wangyiyongwz
[MS] [已完结]形成能与温度的关系 (0/445) Windtalking 2012-05-12 2012-05-12 22:59:02 by Windtalking
[DS/Syby ] [已完结]subsequent mechanics (minimization of time-averaged dynamics structure).过程 (0/211) Road2011 2012-05-12 2012-05-12 11:22:20 by Road2011
[DS/Syby ] [已完结]求助怎么将Sybyl中的database中的分子批量优化以及加氢 (2/1087) 181805776 2012-05-07 2012-05-12 00:34:32 by sports07
[LAMMPS/ ] [已完结]求大侠帮助 (0/347) 水影恋镜 2012-05-11 2012-05-11 23:08:31 by 水影恋镜
[Gromacs ] 有关中和电荷的问题 (0/622) sheva7love 2012-05-11 2012-05-11 15:51:46 by sheva7love
[Gromacs ] [已完结]小白询问做用Gromacs做分子动力学，如何表征分子与分子之间的相互做用？ (5/1069) xwmeng106 2012-05-04 2012-05-11 14:50:44 by visualization
[MS] [已完结]请教下大侠们，请问怎么通过VMD直接建石墨烯模型啊 (2/2171) 水影恋镜 2012-05-11 2012-05-11 14:29:31 by 水影恋镜
[MS] [已完结]MS运行时CPU占用率很低，怎么设置多核并行呀 (3/2533) 六世之爱 2012-05-10 2012-05-11 10:37:26 by visualization
[Gromacs ] [已完结]用packmol做初始结构 (模拟EPI+1)(3/1267) zhongyunxia 2012-05-11 2012-05-11 10:25:29 by zhongyunxia
[MS] [已完结]MS的discover模块应力怎么加啊？ (2/678) 1026580419 2012-05-09 2012-05-11 10:24:47 by visualization
[其他] [已完结]请教做液态模拟的朋友 (0/278) gtssongchi 2012-05-11 2012-05-11 09:34:23 by gtssongchi
[专家会诊] [已完结]亲们，怎么在origin里面把这几个点拟合成想要的这种曲线？？ (7/2355) zhwenk 2012-05-09 2012-05-11 02:05:21 by qphll
[MS] [已完结]MS中怎么样画金属卟啉呀 (1/1400) 六世之爱 2012-05-10 2012-05-10 19:08:12 by yemu
[LAMMPS/ ] [专家] 有关MD计算固体表面能的问题 (10/5429) oxox6085 2012-04-18 2012-05-10 15:26:38 by xiaowu787
[Gromacs ] AMBER的combine问题 (4/774) 903566945 2012-05-10 2012-05-10 14:23:40 by tenkou
[MS] [已完结]能带结构图不一样《怎么回事？ (0/311) gglg1987 2012-05-10 2012-05-10 12:58:33 by gglg1987
[Gromacs ] [已完结]固定溶质构型 (0/333) liudiwen 2012-05-10 2012-05-10 11:34:19 by liudiwen
[DS/Syby ] [已完结]autodock时电荷不整是怎么回事？？ (0/1050) lid5251 2012-05-10 2012-05-10 10:54:05 by lid5251
[LAMMPS/ ] [已完结]关于DL_PLOY 和DL_FIELD里分子中原子所带电荷的问题 (2/826) caspar.shaw 2012-05-04 2012-05-10 10:44:28 by caspar.shaw
[DS/Syby ] [已完结]分子优化叠合 (1/1164) 连衣裙dress 2012-05-05 2012-05-10 10:07:43 by ky96998
[MS] [已完结]高分子内聚能密度计算 (1/1610) xiaosummy 2012-05-09 2012-05-10 08:46:04 by 青菜001
[Gromacs ] [已完结]NAMD如何设置质心初速度 (0/595) Bruce_chan 2012-05-10 2012-05-10 08:32:34 by Bruce_chan
[MS] [已完结]如何将gold nanoparticles 与蛋白质相连？ (3/632) xingyanfei 2012-05-08 2012-05-09 22:17:08 by xingyanfei
[MS] [已完结]求教ms (6/673) fcg200808 2012-05-08 2012-05-09 21:41:32 by dq20081935
[其他] 【求助】用MS软件做分子动力学模拟时，升温速率在哪里调节啊 (评阅+1) (4/1283) amynihao 2010-10-14 2012-05-09 18:33:53 by dq20081935
[资源] 首届中国 PP Workshop 发表文献 (4/548) chenxin1888 2012-02-07 2012-05-09 16:47:50 by 飞天小红猪
[DS/Syby ] [已完结]ds怎么优化模型 同源建模（有一段基本没有折叠） (1/940) sprintpeng 2012-05-09 2012-05-09 15:48:14 by sprintpeng
[DS/Syby ] 【求助】xp系统下双击sybyl没有反应    ( 1 2 ) (13/2466) kzyl 2010-08-10 2012-05-09 06:30:35 by wwb168
[MS] [已完结]求助Gulp模块SW势势函数文件，形成能计算。 (1/517) Windtalking 2012-04-21 2012-05-09 01:15:26 by Windtalking
[MS] [已完结]3个基本问题求助 (3/1539) hjfdgg 2012-05-04 2012-05-08 22:30:02 by visualization
[MS] [已完结]MS 能量最小化出错，急求帮助 (6/2455) tiamolhj 2011-09-16 2012-05-08 19:58:42 by visualization
[Gromacs ] [已完结]为何用AMBER模拟，分子发生改变。 (4/1058) xxwn 2012-05-08 2012-05-08 18:57:52 by xxwn
[MS] [已完结][关贴]用MS选择了计算电荷密度为什么计算结果(outmol)中没有？ (0/607) yongbinz 2012-05-08 2012-05-08 18:05:41 by yongbinz
[MS] [已完结]菜鸟求教MS复制粘贴问题 (4/1764) gglg1987 2012-05-04 2012-05-08 17:23:45 by MVP41
[Gromacs ] [已完结]SD 增大时间步 (0/427) yiran870804 2012-05-08 2012-05-08 16:07:08 by yiran870804
[DS/Syby ] [已完结]AUTODOCK (9/1467) lid5251 2012-05-08 2012-05-08 10:58:31 by lid5251
[Gromacs ] [已完结]如何用MS的纳米管坐标转到gromacs可识别的文件 (7/2588) zxy964777869 2012-05-07 2012-05-08 09:46:56 by jiaoyixiong
[专家会诊] [已完结]我想求助下，如何计算化合物的优势构象？ (3/2819) cxq2822 2012-05-07 2012-05-08 08:58:17 by chaizhm
[DS/Syby ] [已完结]同源模建 (3/725) win雨 2012-05-02 2012-05-08 07:27:27 by 870609
[DS/Syby ] [已完结]求SYBYL-X1.3-Windows的可用license (2/654) shaoshun87 2012-04-25 2012-05-07 19:34:46 by shaoshun87
[MS] [已完结]蛋白质一级结构构建高级结构 (2/521) myeagle 2012-05-05 2012-05-07 15:48:18 by wavingsea9911
[MS] [已完结]分子模型 (2/407) djz0924 2012-04-22 2012-05-07 11:20:32 by djz0924
[LAMMPS/ ] [已完结]linux下的批处理命令 (0/538) lbh_xt 2012-05-07 2012-05-07 09:08:58 by lbh_xt
[其他] [已完结]初学者哪个分子动力学模拟软件学起来相对容易一些 (7/1767) dingniu2 2012-05-06 2012-05-07 08:26:46 by dingniu2
[MS] 看看MS怎么不计算了    ( 1 2 ) (15/1712) lbbz323 2012-04-30 2012-05-07 00:15:24 by afujie
[专家会诊] [已完结]Origin非曲线拟合公式编辑对还是不对 (2/1277) kaige 2012-05-05 2012-05-06 17:25:42 by greetrunners
[Monte C ] [已完结]编程时，多原子体系的初始坐标赋值 (5/1113) xinji 2012-05-01 2012-05-06 12:38:37 by zhang_jaj
[Gromacs ] [已完结]那位大虾能指点怎么构建木二糖力场文件 (2/402) wshzxcc 2012-02-23 2012-05-05 19:16:35 by jiaoyixiong
20971172/210首页上一页170171172173174175下一页
相关版块跳转
查看