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[热点] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-04 刚刚
[DS/Syby ] [已完结]autodock运行时Can't create log file (4/1618) xjwlika 2011-06-30 2011-10-16 21:12:14 by xd200620940
[Monte C ] [已完结]ScienceDirect上一篇文献，有链接 (4/767) 虫尾巴 2011-10-15 2011-10-16 15:58:36 by 虫尾巴
[DS/Syby ] [已完结][关贴]sybyl对接问题 (2/580) jinjingnan 2011-10-14 2011-10-16 12:45:46 by jinjingnan
[Gromacs ] [已完结]有高手用gromacs做过targeted molecular dynamics吗？？ (2/562) jackwangee 2011-10-08 2011-10-16 00:26:12 by xd200620940
[MS] [已完结]MS安装遇到问题 请求大家帮助 (4/1098) 毛毛MOF 2011-08-28 2011-10-15 22:27:57 by geniusew
[其他] [已完结]求助：哪位大侠指点一下怎么用VENUS做分子模拟 (3/581) scatcj 2011-09-15 2011-10-15 21:47:29 by shulan2008
[其他] [已完结]gaussian搜索过渡态 (3/1487) beam1985 2011-09-23 2011-10-15 17:45:39 by a13738053065
[Gromacs ] [已完结]【紧急求助】有哪位大侠用NAMD做过电子传输过程的 (1/516) gezhenpeng 2011-10-08 2011-10-15 05:42:50 by ChemiAndy
[Monte C ] [已完结]用Monte Carlo模拟催化反应的大学或研究所 (0/340) 小于8788 2011-10-14 2011-10-14 21:52:46 by 小于8788
[Monte C ] [已完结]气体低温行核长大过程-模拟 (1/346) zhang_jaj 2011-10-12 2011-10-14 21:17:17 by zhang_jaj
[其他] [已完结]化合物库富集因子的评价 (0/241) 0444909yuan 2011-10-14 2011-10-14 16:53:45 by 0444909yuan
[Gromacs ] [已完结]为啥在输入文件加电荷后，计算出错？？？ (0/248) astringent 2011-10-14 2011-10-14 07:05:16 by astringent
[DS/Syby ] [已完结]求SYBYL-X-1.2-Linux-x86！ (7/1365) shenyudong 2011-06-10 2011-10-12 20:08:18 by luvase
[Gromacs ] [已完结]立场 (0/615) sxx870225 2011-10-12 2011-10-12 15:33:18 by sxx870225
[LAMMPS/ ] [已完结]lammps 可以做车削加工吗？ (5/1227) ghjfly 2011-07-06 2011-10-12 15:13:23 by 一帆2011
[LAMMPS/ ] [已完结]求助表面吸附原子扩散 (1/691) 上官七七 2011-10-11 2011-10-11 12:25:23 by winterz
[Gromacs ] [已完结]Pymol中批量叠合脚本 (3/2352) tingjun 2011-06-10 2011-10-11 08:29:18 by tingjun
[其他] [已完结][关贴]询问几个关于并行分子动力学的问题 (0/399) hnuzhoulin 2011-10-10 2011-10-10 16:37:26 by hnuzhoulin
[其他] [已完结]C44异构体中的最稳定的那个结构 (0/207) yunfang1981 2011-10-10 2011-10-10 09:08:14 by yunfang1981
[Gromacs ] [已完结]gromacs 跑了18ns 后出现lincs warning (0/306) xiaoyingw 2011-10-10 2011-10-10 09:04:36 by xiaoyingw
[MS] [已完结]请问直链淀粉的特征比是多少？ (0/311) 艄公的船 2011-10-09 2011-10-09 23:56:15 by 艄公的船
[MS] [已完结]在materials studio中如何构造一个立方模拟体系 (1/946) hmy.photo 2011-10-03 2011-10-09 21:51:27 by gyldmy
[Gromacs ] [已完结][关贴]关于GMX教程KALP15 in DPPC的疑惑 (0/822) 草莓米粑 2011-10-09 2011-10-09 17:39:02 by 草莓米粑
[其他] [已完结][关贴]小分子质子化状态设定 (0/777) 夏天的鱼 2011-10-09 2011-10-09 17:18:04 by 夏天的鱼
[其他] [已完结]碳纳米管的应变能与剪切模量的关系，及他们各自的定义，意义 (1/419) 354895492 2011-09-18 2011-10-09 14:53:08 by 354895492
[MS] [已完结]MS模拟进行计算时，找不到服务器，怎么回事？ (1/333) 文子526 2011-10-08 2011-10-09 09:37:55 by 1029064402
[DS/Syby ] [已完结]新手请教几个PyMol 问题 (2/1613) macromer 2011-09-20 2011-10-08 16:25:16 by ilovethis
[MS] [已完结]ms计算径向分布函数G(r) 怎么不出现负值，如何设置 (6/2533) nihao000 2011-09-09 2011-10-08 16:21:12 by gengcy
[DS/Syby ] [已完结]有做DS计算的吗？ (3/754) Serraphim 2011-09-15 2011-10-08 16:03:30 by arthurii
[MS] [已完结][关贴]ms能模拟溶液挥发的过程吗？ (1/299) tlger 2011-10-08 2011-10-08 16:00:11 by gengcy
[DS/Syby ] [已完结]Autodock对接结果如何能够优化 (2/702) lyfxie8607 2011-09-25 2011-10-08 15:59:08 by arthurii
[其他] [已完结]insightII打开文件 (0/363) Road2011 2011-10-08 2011-10-08 12:23:55 by Road2011
[其他] [已完结]找不到Animation toolbar (0/437) gyldmy 2011-10-08 2011-10-08 11:13:36 by gyldmy
[MS] [已完结]MS建模求助 (1/350) smx07131301 2011-09-21 2011-10-08 10:15:36 by 草莓米粑
[MS] [已完结]建立的无归模型怎么分子链大部分在外面呢 (1/305) hmy.photo 2011-10-06 2011-10-07 17:37:10 by winterz
[其他] [已完结][关贴]求助：哪位有ICSD的大侠帮忙查下CdP4和Cd7P10晶体的具体信息，感激不尽！ (0/335) wangpei8982 2011-10-07 2011-10-07 15:45:13 by wangpei8982
[DS/Syby ] [已完结]配体与打分分子不能很好对接，怎么回事？ (评阅+1) (8/3672) 杭白菊 2011-07-30 2011-10-07 11:17:17 by xpyp
[Gromacs ] [已完结]RMSD值的分析 (4/3619) lanlanok 2011-06-30 2011-10-07 00:16:55 by jackyma
[Gromacs ] [已完结]有关constraint的使用 (1/452) astringent 2011-09-25 2011-10-07 00:13:32 by jackyma
[MS] [已完结]MS中提供的沸石的模型和沸石国际学会中的框架不一样？ (5/1320) 378287892 2011-10-06 2011-10-06 21:50:38 by 378287892
[MS] [已完结]求助分子链长度用什么软件计算 (0/1246) zehuac 2011-10-06 2011-10-06 19:53:05 by zehuac
[其他] [已完结]请问哪位仁兄知道用IAST模型计算二元混合气体吸附的选择性？ (3/3076) kefei8095 2011-10-03 2011-10-05 21:19:10 by ghcacj
[MS] [已完结]mesocite (2/1476) 李庆银 2011-10-02 2011-10-05 16:21:53 by 李庆银
[Gromacs ] [已完结]关于自动job投入的script的问题 (1/454) jackyma 2011-10-04 2011-10-05 14:26:39 by jackyma
[DS/Syby ] [已完结]autodock中溶剂化效应及对接后的数据处理 (2/900) suyrain 2011-09-26 2011-10-05 11:16:13 by suyrain
[DS/Syby ] [已完结]autodock对接不成功，autogrid4报错！ (1/1810) szchinatea 2011-10-04 2011-10-04 20:30:44 by zh1987hs
[Gromacs ] [已完结]在运行Gromacs时，pdb2gmx命令 (0/1248) xinji 2011-10-03 2011-10-03 21:31:40 by xinji
[Gromacs ] [已完结]关于amber11 (0/508) dodoxxc 2011-10-03 2011-10-03 09:10:07 by dodoxxc
[MS] [已完结]铈酸镧La2Ce2O7的空间群，乌科夫坐标，禁带宽度，晶格常数 (0/421) 8606516000 2011-10-02 2011-10-02 20:40:07 by 8606516000
[Gromacs ] [已完结]怎样编个程序生成gro,top,rtp文件 (0/906) xinji 2011-10-02 2011-10-02 15:08:16 by xinji
[MS] [已完结]请问discover analysis里的键长分布的纵坐标p（I）代表什么含义？ (0/519) 倚天舰 2011-09-30 2011-09-30 19:09:12 by 倚天舰
[LAMMPS/ ] [已完结]pair_style SW势函数必须要自己拟合吗？有没有现成的？ (1/751) mooninsky 2011-09-28 2011-09-29 20:50:12 by w76990480
[DS/Syby ] [已完结]关于SYBYL的QSAR基本操作 (1/1152) Leliel 2011-09-21 2011-09-29 17:14:12 by tjegg
[MS] [已完结][关贴]求Tf2N的key文件 (0/196) zxl523 2011-09-28 2011-09-29 17:08:48 by zxl523
[其他] [已完结]how (0/183) astringent 2011-09-29 2011-09-29 15:43:42 by astringent
[其他] [已完结]求JEMS模拟TEM的软件 (0/1126) hsk_hunter 2011-09-29 2011-09-29 10:34:43 by hsk_hunter
[MS] [已完结]求助受体准备过程中遇见的问题, 非常感谢! (2/563) luvase 2011-09-26 2011-09-29 10:10:33 by luvase
[MS] [已完结]DELL workstation 安装了MS5.0后能建模不能计算 (评阅+2) (金币≥20)(4/75) zjj760120 2011-06-03 2011-09-29 09:47:52 by wangyoucheng
[其他] [已完结][关贴]博士论文评审意见 (0/9089) memgr 2011-09-29 2011-09-29 09:18:19 by memgr
[MS] [已完结]如何用MS的DPD对具有某一特定结构的物质进行模拟？ (2/440) jolly1987 2011-09-27 2011-09-28 14:14:55 by jolly1987
[其他] [已完结]噻吩 饱和蒸汽压 (0/316) 如水.101 2011-09-28 2011-09-28 09:12:36 by 如水.101
[Gromacs ] [已完结]AmberTools1.5安装问题 (1/1012) 相约南药 2011-09-27 2011-09-27 10:56:26 by datian827
[Gromacs ] [已完结]怎样获得碳纳米管的itp (0/394) zhongyunxia 2011-09-27 2011-09-27 10:05:16 by zhongyunxia
[其他] [已完结]hyperchem 中vibration spectrum怎么使用 (0/326) heyi0642106 2011-09-27 2011-09-27 09:29:00 by heyi0642106
[MS] [已完结]Dmol3中计算电荷时不能勾选ESP，因为ESP前面的框是灰色的� (1/876) shontao 2011-09-24 2011-09-27 04:43:42 by jasonyang
[Gromacs ] [已完结]关于FEP 收敛的问题 (0/524) fmtzhangli 2011-09-26 2011-09-26 16:17:18 by fmtzhangli
[MS] [已完结]求助 (1/191) 717414324 2011-09-26 2011-09-26 15:57:33 by 717414324
[DS/Syby ] [已完结]谁能告诉我 surflex-docking和flex-docking在对接方面有什么不同？ (2/421) wohaihao 2011-09-26 2011-09-26 14:34:46 by wohaihao
[LAMMPS/ ] [已完结]lammps得到如图g(r)，为什么峰会劈裂？ (0/676) wusongz 2011-09-26 2011-09-26 14:15:10 by wusongz
[Gromacs ] [已完结]求镁离子的力场文件和拓扑文件 (2/1139) lqj111 2011-09-04 2011-09-26 13:44:01 by 小蜗牛8728
[其他] [已完结]急问各位大侠，分子对接可不可做小分子与酶的相互作用？急！！！ (4/958) emily66 2011-09-24 2011-09-25 15:34:59 by emily66
[MS] [已完结]建立无定性组织是如何确定所添加的分子个数 (0/263) wangzhikun 2011-09-24 2011-09-24 22:27:45 by wangzhikun
[其他] [已完结][关贴]那位大虾可以帮我找一下6T和4T的晶体堆积，再三感谢 (0/254) totoymy 2011-09-24 2011-09-24 12:50:24 by totoymy
[LAMMPS/ ] [专家] [已完结]dlpoly2中CONFIG文件格式问题 (0/481) oxox6085 2011-09-23 2011-09-23 22:10:02 by oxox6085
[MS] [已完结]教程 (2/422) 717414324 2011-09-21 2011-09-23 22:03:11 by 御剑江湖
[MS] [已完结]求助：哪位有icsd的大侠帮忙查下V2O5晶体的具体信息，感激不尽 (1/594) zllzhm 2011-09-20 2011-09-23 17:02:01 by ybh2005
[Gromacs ] [已完结]Gromacs实现的模拟 (3/1107) liuyusuc 2011-09-06 2011-09-23 14:38:11 by shengxiang
[MS] [已完结]求助关于分子对接问题 (2/532) luvase 2011-09-23 2011-09-23 10:27:34 by luvase
[MS] [已完结]求助关于Dmol优化分子时出现的问题 (2/463) 604179362 2011-09-20 2011-09-23 09:56:51 by 中秋节园园
[其他] [已完结]求西安交大学分子模拟论坛注册码 (1/374) love5264 2011-09-21 2011-09-23 04:44:21 by love5264
[Gromacs ] [已完结]mdrun 后坐标变成这样了？ (3/1142) xiaoyingw 2011-07-16 2011-09-23 02:15:42 by qphll
[MS] [已完结]关于动力学计算密度 (2/863) wangzhikun 2011-09-22 2011-09-22 21:18:19 by wangzhikun
[其他] [已完结][关贴]计算苯酚红和刚果红的分子尺寸 (0/904) qun19870102 2011-09-22 2011-09-22 20:14:37 by qun19870102
[Gromacs ] [已完结]关于ABF的tutorial (0/189) shabeir 2011-09-22 2011-09-22 18:47:26 by shabeir
[其他] [已完结]Turbomole计算单点时提示不收敛 (0/736) sijifengsd 2011-09-22 2011-09-22 16:27:51 by sijifengsd
[LAMMPS/ ] [已完结]如何指定lammps中的无量纲单位 (2/1266) weizhiyong 2011-09-06 2011-09-22 14:21:42 by weizhiyong
[其他] [已完结][关贴]模拟得到了一些结果，做出图是螺旋结构！有什么参数可以 来表征螺旋结构吗？ (0/220) 李学忠 2011-09-22 2011-09-22 12:21:27 by 李学忠
[MS] [已完结]金币求大家帮忙模拟三磷酸腺苷的分子结构。多谢。 (1/395) youyoutime 2011-09-22 2011-09-22 12:11:30 by youyoutime
[ME/Gulp] [已完结]［求助］.gin 文件里的一句话，不明白是做什么的 (0/560) 夏目铃子 2011-09-22 2011-09-22 11:24:12 by 夏目铃子
[DS/Syby ] [已完结]De Novo Link的问题 (0/257) liuxiu841027 2011-09-22 2011-09-22 11:21:23 by liuxiu841027
[DS/Syby ] [已完结]求助：DS2.5.0在联想图形工作站安装不了…… (1/649) 佛前的鱼 2011-09-21 2011-09-22 08:49:43 by qixingbao07
[MS] [已完结]MS求助 (2/380) 717414324 2011-09-21 2011-09-22 08:35:56 by theallz
[LAMMPS/ ] [已完结]如何仅仅加热系统中 某一个方向的温度 (1/438) sdzjc1988 2011-09-16 2011-09-22 02:27:38 by sdzjc1988
[DS/Syby ] [已完结]MVD求助 (0/1230) shuzhen 2011-09-21 2011-09-21 17:02:41 by shuzhen
[其他] [已完结]求专家给一个关于computer simulation of liquids 这本书前一百页的讲义ppt (0/304) Mr.Children 2011-09-21 2011-09-21 13:40:25 by Mr.Children
[MS] [已完结]MD后输出文件的意思 (0/553) bubuweiying 2011-09-21 2011-09-21 10:53:42 by bubuweiying
[其他] [已完结][关贴]求助软件！ (1/440) cuifj 2011-09-20 2011-09-20 21:18:43 by cuifj
[MS] [已完结]请问这样的参数值到底能不能画出晶胞？ (1/269) 希林雯子 2011-09-20 2011-09-20 20:42:57 by 希林雯子
[DS/Syby ] [已完结]求助大老们从sybyl/volsurf分析caco2的/pls结果中提取出具高渗透性的小分子名称。 (2/457) chentg 2011-09-15 2011-09-20 19:59:21 by chentg
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