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[热点] 为什么nbs上溴 没有产物点出现呢 棉花糖骆驼 2026-01-25 刚刚
[LAMMPS/ ] [已完结]lammps（DPD） 如何编译密度分布函数 (金币≥100)(5/101) wangfeng0000 2011-06-20 2011-06-26 22:43:06 by issp-hao
[DS/Syby ] [已完结]请问蛋白结构在SYBYL中以及DS中如何显示出这样的形态来? (4/648) chentg 2011-06-23 2011-06-26 21:08:17 by chentg
[Gromacs ] [已完结]gromacs 计算 binding free energy (模拟EPI+1) (金币≥10)(4/147) jackwangee 2011-05-15 2011-06-26 20:54:33 by jackwangee
[其他] 【讨论】ISIS/Base 中建立remote 的database? (1/326) xbjyccnu 2010-07-15 2011-06-26 16:52:13 by fengxingwuying
[MS] [已完结][关贴]什么软件可以比较好的模拟有机酸/碱反应 (1/352) arisun8818 2011-06-26 2011-06-26 11:12:12 by wl1258
[MS] [已完结]如何构建supercell使得supercell中的原子按顺序标号 (3/919) nanguangjun 2011-06-24 2011-06-25 21:48:33 by zjuer
[其他] [已完结]求文献 (1/162) zhang727626 2011-06-25 2011-06-25 11:12:18 by zh1987hs
[MS] [已完结][关贴]显示水分子中氢键的软件 (2/1163) amynihao 2011-06-24 2011-06-25 09:43:52 by gujing136
[其他] [已完结]有没有能量恒算和物料恒算的软件 (0/249) wxcm1 2011-06-25 2011-06-25 00:56:19 by wxcm1
[其他] Desmond多cluster并行 (4/742) shenghaisi 2011-06-24 2011-06-24 22:10:24 by shenghaisi
[MS] [已完结]求文献 (3/385) 阳光8619 2011-06-21 2011-06-24 08:46:51 by zh1987hs
[MS] [已完结]请教一个问题 (4/578) 朱雪婷 2011-06-22 2011-06-24 08:36:51 by 朱雪婷
[LAMMPS/ ] [已完结]lammps——fix gyration (0/549) kehan_1230 2011-06-23 2011-06-23 19:50:31 by kehan_1230
[MS] [已完结]内聚能量密度 (3/1255) herarysara 2011-05-18 2011-06-23 10:16:13 by Eric-WYB
[MS] [已完结]如何计算free energy binding (0/850) chen2331738 2011-06-23 2011-06-23 09:53:24 by chen2331738
[Gromacs ] [已完结]improper项的cosin和harmonic形式的相互转换 (0/408) abin007 2011-06-23 2011-06-23 01:04:07 by abin007
[MS] [已完结]求DPD教程，中英文都可以 (1/893) hyx 2011-06-20 2011-06-22 21:34:23 by rzhheart
[MS] [已完结]Cannot find licensing library (1/2369) 重大材化 2011-06-22 2011-06-22 18:47:10 by 御剑江湖
[DS/Syby ] [已完结]DS求助~ (0/219) erryzhen 2011-06-22 2011-06-22 10:33:55 by erryzhen
[ME/Gulp] [已完结]【求助】gulp模拟分子态密度时为什么不随温度变化？ (0/366) hero0421 2011-06-21 2011-06-21 23:00:41 by hero0421
[DS/Syby ] 分子对接前配体是怎么处理的啊-例如用AD做 (评阅+1) (14/3378) NO.24Kobe 2011-06-02 2011-06-21 19:32:58 by chemozhang
[DS/Syby ] [已完结]DS中ligand pharmacophore mapping的问题 (0/361) vivi1988 2011-06-21 2011-06-21 15:03:34 by vivi1988
[ME/Gulp] 【求助】询问GULP有关基本问题 (评阅+1) (27/2848) iamkz 2011-03-29 2011-06-21 14:16:02 by pengyong2010
[LAMMPS/ ] [已完结]lammps 的系综选择 (0/1843) hyliao 2011-06-21 2011-06-21 10:28:36 by hyliao
[其他] [已完结]请问导师要我做晶界结构对渗透的影响！用什么软件建晶界原子模型比较方便啊？ (4/1490) seu-tyy 2011-05-31 2011-06-21 10:02:58 by xiaorongwei
[MS] [已完结]100金币求高手帮忙下载maestro软件，注册网站上不去啊，请求maestro下载软件 (8/1187) yongzhesheng 2011-06-16 2011-06-21 09:10:51 by zh1987hs
[MS] [已完结]求文献 (0/165) 061302102 2011-06-20 2011-06-20 16:23:07 by 061302102
[LAMMPS/ ] [已完结]LAMMPS编译 (2/724) zyx19840227 2011-06-20 2011-06-20 16:16:08 by Bessel
[DS/Syby ] [已完结]求助一分子模拟软件 (2/512) l蓝召 2011-06-17 2011-06-20 11:42:58 by l蓝召
[其他] [已完结]请问我这个化合物该用什么方法计算，重奖！ (0/308) baiyuefei 2011-06-20 2011-06-20 09:43:54 by baiyuefei
[其他] 请教 (评阅+1) (2/577) imr_ccdu 2011-06-01 2011-06-19 15:56:52 by 御剑江湖
[LAMMPS/ ] [已完结]求助一软件 (0/265) 望月秦淮 2011-06-19 2011-06-19 10:38:42 by 望月秦淮
[LAMMPS/ ] [已完结]lammps 如何应用 Square-Well potential？ PS: 方井势 (0/702) jiangjian 2011-06-18 2011-06-18 20:36:16 by jiangjian
[MS] [已完结]UNIFAC 方法估算该物质的物性官能团有哪些？ (0/402) 萤火虫8876 2011-06-18 2011-06-18 15:58:34 by 萤火虫8876
[Gromacs ] 羧酸类物质的分子力场参数如何获得，哪种力场中包含 (0/253) liuyusuc 2011-06-18 2011-06-18 13:04:19 by liuyusuc
[其他] [已完结]求文献 (1/212) xianweiwang 2011-06-17 2011-06-17 22:19:29 by 御剑江湖
[Gromacs ] [已完结]计算两个残基之间的最短距离 (0/1054) shabeir 2011-06-17 2011-06-17 17:34:48 by shabeir
[其他] [已完结]求助 (0/167) Jfreda 2011-06-17 2011-06-17 14:27:24 by Jfreda
[其他] [已完结]导电高分子的光谱曲线计算 (1/300) taoyijie 2011-06-16 2011-06-17 10:11:21 by ChemiAndy
[其他] [已完结]什么可视化软件可以画分子亲疏水的表面积 (2/666) xiaoyingw 2011-06-16 2011-06-17 09:34:21 by xiaoyingw
[其他] 【求助】如何用Materials studio计算拉曼光谱 (评阅+1) (模拟EPI+1)(2/6109) chenguo1986 2010-11-08 2011-06-17 07:54:15 by ChemiAndy
[ME/Gulp] [关贴]致全体使用gulp的科研工作者 (1/860) pengyong2010 2011-06-15 2011-06-16 20:48:43 by amynihao
[MS] [已完结]acd/3d viewer免费版，torsion调节了无效 (0/890) trillium 2011-06-16 2011-06-16 11:15:08 by trillium
[CPMD/CP ] 【求助】The fictitious box mass 这个东西起到什么作用 (评阅+1) (3/952) xk6891 2010-11-30 2011-06-16 10:29:34 by yoghurt117
[MS] [已完结]求“Understanding Molecular Simulation: from Algorithms to Applications” (1/654) 061302102 2011-06-15 2011-06-16 05:21:39 by yahoohoo
[DS/Syby ] [已完结]autodock怎样设置工作目录及工作环境 (金币≥1)(5/115) xjwlika 2011-06-15 2011-06-15 19:41:00 by chemozhang
[LAMMPS/ ] 热流计算问题 (0/1225) congmingbing 2011-06-15 2011-06-15 17:26:00 by congmingbing
[MS] [已完结]如何用MS切出正方体的Pt晶胞 (6/1294) beibeili 2011-06-14 2011-06-15 16:26:19 by o58285880
[其他] [已完结]同源模建，模板如何选择 (评阅+1) (3/1137) td0605 2011-04-30 2011-06-15 09:21:50 by td0605
[MS] [已完结]Materials-studio 认证lincese 失败 (评阅+1) (3/1154) gjh123 2011-06-13 2011-06-15 08:40:36 by gjh123
[DS/Syby ] [已完结]关于安装InsightII 2005的问题！ (评阅+3) (3/495) bluesxn 2011-05-01 2011-06-15 07:54:20 by bluesxn
[其他] Desmond 3.0.3.1 Release (2/246) fakeyousb 2011-06-14 2011-06-15 06:57:14 by fakeyousb
[DS/Syby ] [已完结]怎么把sdf格式的文件转换成pdbqt (2/3403) xjwlika 2011-06-14 2011-06-14 21:11:01 by xjwlika
[LAMMPS/ ] [已完结]Lammps模拟热容量求导得势能 来求熔点 (0/711) hitfanglin 2011-06-14 2011-06-14 12:42:26 by hitfanglin
[Gromacs ] [已完结][关贴]mmpbsa出错 (0/252) mengyan142 2011-06-14 2011-06-14 10:02:27 by mengyan142
[其他] [已完结]想用lennard jones 势场模拟界面能，请问用哪个软件比较好？ (1/468) cintia312 2011-06-13 2011-06-14 09:42:43 by cintia312
[Gromacs ] 【求助】psf文件的生成    ( 1 2 ) (19/2948) redhaier 2010-06-04 2011-06-13 14:45:48 by duotojh
[Gromacs ] [已完结]混合溶剂盒子的构建？ (0/758) zhulijuan001 2011-06-13 2011-06-13 09:35:40 by zhulijuan001
[Gromacs ] Gromacs 能量最小化这一步用mdrun就出现Segmentation fault，怎么解决？ (2/1247) zonycyle 2011-06-10 2011-06-13 08:32:47 by zonycyle
[Gromacs ] 用GROMACS如何进行NMA或ENM处理 (评阅+1) (11/1250) wtscrystal 2011-06-09 2011-06-12 20:38:45 by ultraguy
[LAMMPS/ ] [已完结]lammps做DPD模拟如何可视化？ (1/1107) issp-hao 2011-06-12 2011-06-12 17:23:11 by kehan_1230
[Monte C ] 【原创】一些monte carlo的资料    ( 1 2 ) (评阅+5) (12/1396) zyj8119 2010-09-13 2011-06-12 11:53:48 by ljhlj
[Monte C ] 【原创】MCM-41的孔径分布的计算    ( 1 2 ) (评阅+10) (模拟EPI+1)(13/2321) zyj8119 2010-12-02 2011-06-11 13:15:18 by zyj8119
[MS] 关于DPD模拟 (7/2002) nank 2011-05-01 2011-06-09 20:11:35 by Eric-WYB
[其他] 【求助】急需 Statistical Mechanics 书籍 最好是 Davie 写的 急需啊 (2/241) jiangjian 2011-04-12 2011-06-09 18:33:11 by jiangjian
[Gromacs ] [已完结]配体受体MD (评阅+1) (3/892) xulinan 2011-06-08 2011-06-09 11:49:28 by xulinan
[MS] [已完结]关于客体分子在模拟过程中的一个问题 (1/294) 061302102 2011-06-08 2011-06-09 09:54:49 by o58285880
[其他] [已完结]在ncbi上下载了一个GSE18199_family.soft文件，该怎样查看？ (2/2473) 王红6366 2011-06-08 2011-06-09 08:43:49 by 王红6366
[Gromacs ] [已完结]膜蛋白模拟genbox方法 (评阅+1) (1/343) 奋斗1s 2011-06-07 2011-06-08 23:18:34 by 奋斗1s
[MS] [已完结]MS 分子最优化stop后如何继续 (2/452) 小珂珂 2011-05-18 2011-06-08 12:46:16 by o58285880
[MS] [已完结]分子动力学模拟中的晶面指数 (评阅+1) (3/632) wyy2002f 2011-05-23 2011-06-08 12:40:25 by o58285880
[MS] 怎样采用Materiasl stutio计算有机分子的直径，如吖啶 (评阅+1) (2/402) Shadowwolf 2011-05-30 2011-06-08 12:34:59 by o58285880
[其他] 分子动力学与第一原理分子动力学（ab-initio molecular dynamics simulations） (1/4838) amynihao 2011-06-07 2011-06-08 08:13:37 by redmat
[Gromacs ] 【求助】求教关于gromacs中qmmethod与qmbasis的问题 (评阅+1) (1/682) come4c 2011-03-15 2011-06-07 21:59:25 by sijifengsd
[Gromacs ] 【求助】求教：gromacs中若有多个QM groups应该如何设置mdp文件？ (评阅+1) (1/652) come4c 2011-03-15 2011-06-07 21:53:52 by sijifengsd
[Gromacs ] 【求助】gromacs下对大分子体系QM/MM计算的问题 (评阅+1) (1/1576) come4c 2011-03-29 2011-06-07 21:46:58 by sijifengsd
[Gromacs ] [已完结]gromacs 中define 讨论 急急急 (0/1030) sichuanemily 2011-06-07 2011-06-07 16:20:42 by sichuanemily
[其他] [已完结]金属与与有机分子 (0/136) beibeili 2011-06-07 2011-06-07 13:11:19 by beibeili
[其他] [已完结]conformational search 项能量最低构象打开方法 (0/205) zhufayan 2011-06-07 2011-06-07 11:48:18 by zhufayan
[MS] [已完结][关贴]如何用MS建各种缺陷的模型？ (0/1084) davidyow 2011-06-07 2011-06-07 10:30:40 by davidyow
[Gromacs ] 分子动力学经典教材 (1/889) goaliman 2011-06-07 2011-06-07 09:16:59 by wzbhit
[LAMMPS/ ] Sigma X晶界和lattice参数之间的关系 (0/879) xiaorongwei 2011-06-07 2011-06-07 09:16:33 by xiaorongwei
[MS] [已完结]钠离子和氯离子对水的吸附 (2/306) 小珂珂 2011-06-07 2011-06-07 09:03:13 by 小珂珂
[Gromacs ] amber10聚类cluster (4/1487) 夏天的鱼 2011-05-18 2011-06-07 08:48:26 by 夏天的鱼
[LAMMPS/ ] [已完结]关于lammps中eam势的获取 (1/744) chenai.com 2011-06-06 2011-06-06 23:20:18 by xunbao15
[Gromacs ] amber10安装 (金币≥500)(5/69) 夏天的鱼 2011-05-17 2011-06-06 09:18:54 by 夏天的鱼
[ME/Gulp] 【求助】尋問一下有關bati03的問題 (1/418) caretort 2010-07-26 2011-06-06 00:31:50 by iamikaruk
[ME/Gulp] [已完结]GULP拟合力场中stress的单位问题 (0/531) iamikaruk 2011-06-06 2011-06-06 00:20:19 by iamikaruk
[Gromacs ] [已完结]请问gromacs里计算两个蛋白质的距离的命令是那一个 (4/1162) 20071130055 2011-05-18 2011-06-05 22:53:06 by dubo
[Gromacs ] [已完结]gromacs mdrun时水分子中的原子有问题 (2/1743) xiaoyingw 2011-04-27 2011-06-05 22:49:38 by dubo
[LAMMPS/ ] [已完结]lammps模拟溶化确定熔点问题 (2/1362) shugq_2009 2011-05-30 2011-06-05 22:47:39 by issp-hao
[Gromacs ] [已完结]请帮我做下酶的MD (评阅-19) (3/840) 游子8921 2011-06-01 2011-06-05 22:47:35 by dubo
[Gromacs ] [已完结]gromacs使用SMD产生force-time数据如何作图 (评阅+1) (2/1252) fanc232 2011-06-01 2011-06-05 22:45:59 by dubo
[Gromacs ] GBSA能量分解出错 (评阅+1) (1/431) sinokang 2011-06-03 2011-06-05 22:28:38 by dubo
[Gromacs ] [已完结]mmpbsa 出错 (3/787) mengyan142 2011-05-27 2011-06-05 15:38:47 by sinokang
[CPMD/CP ] [已完结]CPMD系综模拟 (3/979) QQQ9589 2011-05-22 2011-06-05 11:14:49 by QQQ9589
[LAMMPS/ ] fix ave/time能不能分步输出？能不能不输出到文件？ (评阅+1) (模拟EPI+1)(4/1814) zhangyanjenny 2011-06-01 2011-06-04 17:19:17 by 527751273
[其他] 最近是怎么了，为什么都没有人回答问题，而且问问题的也很少？ (1/406) amynihao 2011-06-04 2011-06-04 11:00:17 by 御剑江湖
[其他] [已完结][关贴]哪位兄弟可以贴一个Keggin型Al13的cif文件[已搜索，无重复] (0/281) taochn 2011-06-03 2011-06-03 22:32:07 by taochn
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