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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
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[热点] 有没有人能给点建议 深蓝的天空 2026-01-20 刚刚
[LAMMPS/ ] [已完结]求助 Cannot zero momentum of 0 atoms (1/1408) kimi838 2013-04-17 2013-04-17 12:31:14 by clc_em
[LAMMPS/ ] [已完结]DL_POLY中怎么计算两个体系之间的相互作用能？ (4/1234) vallen 2013-04-12 2013-04-17 10:47:07 by ddll_slsl
[LAMMPS/ ] [已完结]安装lammps显示body_nparticle.cpp：42错误 (4/859) dx0620 2013-04-16 2013-04-17 10:06:34 by dx0620
[其他] [已完结]动力学模拟中SBMD和canonical ensemble（NVT）可以共用么？ (0/353) rainbow425 2013-04-17 2013-04-17 09:11:18 by rainbow425
[MS] [已完结]蒙脱石结构模型 (1/976) 风雨无情8581 2013-04-07 2013-04-16 20:05:22 by zyj8119
[MS] [已完结]不同计算机的相同基组得到结果的电荷分布相差多少 (0/341) ganjiang 2013-04-16 2013-04-16 19:22:49 by ganjiang
[LAMMPS/ ] [已完结]如何写无定形碳coating的lanmmps in文件 (1/618) 付兵 2013-04-16 2013-04-16 14:26:29 by 雨果
[Gromacs ] [已完结]计算各链rmsd (3/974) wanglang1987 2013-04-15 2013-04-16 09:13:42 by dolphin100
[LAMMPS/ ] [已完结]如何通过lammpstrj中的数据计算相关函数（比如速度相关函数、位置相关函数）？ (5/988) miga0321 2013-04-14 2013-04-15 23:47:12 by miga0321
[资源] [已完结][关贴]AUTODOCK安装包 (0/1072) wyf625356 2013-04-15 2013-04-15 22:33:25 by wyf625356
[专家会诊] [已完结]在VMD中怎么将得到的结果写入到txt文件中？ (4/815) xiaoganghehe 2013-04-15 2013-04-15 21:23:30 by cg10091849
[DS/Syby ] [已完结]DS LibDOCK (0/287) 古小青 2013-04-15 2013-04-15 20:50:49 by 古小青
[MS] [已完结]用什么分子动力学软件模拟时能设定乙醇的TraPPE-UA势能模型啊 (0/308) 汤tao 2013-04-15 2013-04-15 15:13:34 by 汤tao
[Gromacs ] [已完结]高斯模拟两个分子结合常数的问题 (1/633) wangylgd 2013-04-14 2013-04-15 12:12:01 by 潇洒石衣
[DS/Syby ] [已完结]COMFA和COMSIA中field立场 (7/1931) 家强 2011-07-15 2013-04-15 10:43:48 by 木鸟2012
[MS] [已完结]Discovery如分析模块 (2/506) differe 2013-04-12 2013-04-15 10:30:46 by liuqiang2270
[Gromacs ] [已完结]请问如何构建一个均匀的混合溶剂盒子？ (7/1351) lingogo 2013-04-12 2013-04-15 09:54:59 by childsliu
[MS] [已完结]MS的discover模块中求溶解度 (3/465) Clovetessal 2013-04-12 2013-04-15 09:47:24 by Clovetessal
[Gromacs ] [已完结]多肽链质子化后为啥电性还是零？不是应该带正电了么？ (1/1076) zhongshun 2012-07-02 2013-04-14 20:57:50 by jiaoyixiong
[Gromacs ] [已完结]Amber里面默认的氨基酸质子化状态 (1/2156) mojie1987 2013-04-14 2013-04-14 20:17:48 by yyuan8658
[其他] [已完结]计算结合自由能 (0/661) sherry629 2013-04-14 2013-04-14 15:15:59 by sherry629
[MS] [已完结]纳米金属材料的吸附的动力学模拟 (2/404) yida 2013-04-13 2013-04-14 10:07:27 by ytduh
[LAMMPS/ ] [已完结]dump 输出原子名称 (6/1979) yiha 2012-10-17 2013-04-14 09:43:16 by futer1
[MS] [已完结]求人帮助查询2,4-二硝基苯甲醚(DNAN)晶体的原子位置坐标 (1/509) ms33482900 2013-04-13 2013-04-13 22:51:32 by jerkwin
[DS/Syby ] [已完结][关贴]求一份ZDOCK的安装包 (0/546) spirte雷 2013-04-13 2013-04-13 19:24:04 by spirte雷
[MS] [已完结]又是一个问题，关于二面角的？？？ (6/1344) zhl1987091 2013-03-20 2013-04-13 11:48:56 by ccmm2008
[专家会诊] [已完结]求教如何用pymol或者其它软件进行分子结构模拟，已经有一级序列 (3/1363) liwenjun716 2013-04-08 2013-04-13 09:45:08 by longytu
[其他] [已完结]Origin8.1中gaussian和gauss拟合函数的公式分别是什么 (0/4590) kcwang123 2013-04-12 2013-04-12 12:50:24 by kcwang123
[MS] [已完结]MD模拟软件选择 (3/2036) 阿萨德A1 2013-02-28 2013-04-12 12:07:16 by 阿萨德A1
[MS] [已完结]在用castep模拟PC动力学的时候，出现了下面的错误，不知道怎么解决，请赐教。 (0/239) 猫头鹰love 2013-04-12 2013-04-12 08:51:59 by 猫头鹰love
[DS/Syby ] [已完结]什么样的hypogen药效团是好的 (0/921) 翠山 2013-04-12 2013-04-12 07:48:39 by 翠山
[MS] [已完结]materials studio教程中对硝基苯乙烯在三氧化二铝上作用的能量结果是多少？ (0/542) lixianbo 2013-04-11 2013-04-11 22:39:51 by lixianbo
[LAMMPS/ ] [已完结]ms粗粒化模型导入lammps (2/1125) shixiaocn 2013-04-07 2013-04-11 17:19:17 by chaizhm
[LAMMPS/ ] [已完结]lammps错误指导 (3/679) yangwenbin99 2013-04-07 2013-04-11 14:05:17 by ddll_slsl
[LAMMPS/ ] [已完结]模拟石墨烯断裂 (1/473) fo3mt2 2013-04-07 2013-04-11 10:39:44 by ddll_slsl
[LAMMPS/ ] [已完结]新手。。求大神解释。。 (1/311) xjniudong 2013-04-08 2013-04-11 10:36:10 by ddll_slsl
[LAMMPS/ ] [已完结]关于压头 (1/807) heibeidedong 2013-04-08 2013-04-11 10:35:25 by ddll_slsl
[专家会诊] [已完结]有关压电铁电材料分子动力学模拟用什么软件好呢 (2/639) lsls1990 2013-04-08 2013-04-11 09:55:40 by 沧海一帆
[MS] [已完结]关于MS中Dmol3的VDW校正 (2/756) wangqunqun33 2013-04-09 2013-04-11 08:53:29 by wangqunqun33
[Gromacs ] [已完结]amber的tleap出错 (5/3180) mojie1987 2013-04-09 2013-04-10 19:28:06 by mojie1987
[MS] [已完结]DMol3 运算出错 (0/525) WANG7303 2013-04-10 2013-04-10 15:53:28 by WANG7303
[Gromacs ] [已完结][关贴]NAMD2不是内部或外部命令,也不是可运行的程序 (0/497) 工大新生 2013-04-10 2013-04-10 12:42:30 by 工大新生
[LAMMPS/ ] [已完结]lammps data file中水的H，O排列 (4/2638) yiha 2012-07-06 2013-04-10 07:41:34 by yangwenbin99
[MS] [已完结]CASTEP收敛性测试、能量、几何优化 (1/1194) 绿色世界 2013-04-09 2013-04-10 05:23:00 by love5264
[Hyperch ] [已完结]求助：求大神帮忙用DFT确认一个化学结构 ~急！ (0/797) 三叶草lucky 2013-04-09 2013-04-09 23:40:16 by 三叶草lucky
[Gromacs ] [已完结]请教Atom Type Definitions (2/354) major016 2013-04-02 2013-04-09 17:50:53 by 洁琼
[MS] [已完结]Dmol3计算周期性体系振动频率时k点的设置问题 (3/2880) tzyioo 2013-04-06 2013-04-09 16:56:07 by tzyioo
[MS] [已完结]MS做单晶Si优化 (0/286) foreverweiyi 2013-04-09 2013-04-09 16:36:31 by foreverweiyi
[Gromacs ] [已完结]about: FF development in amber (0/264) jiangdafa 2013-04-09 2013-04-09 16:29:37 by jiangdafa
[专家会诊] [已完结]求助：想知道 2-巯基苯并咪唑 C7H6N2S的分子尺寸 长宽高信息！ (0/198) zcliang 2013-04-09 2013-04-09 15:47:45 by zcliang
[Gromacs ] [已完结]体系的pH (2/771) spirte雷 2013-04-01 2013-04-09 10:42:23 by spirte雷
[MS] [已完结]displacement per atom for electron in mental material (2/471) liqingzh 2013-04-02 2013-04-08 16:07:21 by excellencer
[MS] [已完结]紧急求助：怎样用pymol计算BSA的表面基团分布 (0/453) 流失的微笑 2013-04-08 2013-04-08 13:29:42 by 流失的微笑
[CPMD/CP ] [已完结]疑问？？？ (0/316) sir123 2013-04-08 2013-04-08 09:08:38 by sir123
[DS/Syby ] [已完结]DS中minimization提示运行成功，但是没有结果 (3/712) asd724210 2013-04-07 2013-04-08 08:29:53 by wangyan10
[MS] [已完结]dmol3算表面 (1/698) lycoco 2013-01-18 2013-04-08 05:52:14 by xiaoji134679
[MS] [已完结]怎么把前面的改成后面的样子 (0/160) foreverweiyi 2013-04-07 2013-04-07 20:34:14 by foreverweiyi
[Gromacs ] [已完结]gromacs是否安装成功    ( 1 2 ) (14/2621) wanglang1987 2012-10-09 2013-04-07 19:49:38 by wanglang1987
[专家会诊] [已完结]求推荐MSD经典教材或文献 (0/389) pumpkin_sky 2013-04-07 2013-04-07 18:22:23 by pumpkin_sky
[专家会诊] [已完结]MS5.5运算不正常 (2/337) lavinia 2013-04-04 2013-04-07 15:30:10 by 1234liang
[DS/Syby ] [已完结]DS 结果分析 (7/955) 古小青 2013-04-01 2013-04-07 14:19:08 by wangyan10
[DS/Syby ] [已完结]DS 动力学 (0/323) 古小青 2013-04-07 2013-04-07 12:29:34 by 古小青
[MS] [已完结]Castep计算的好好地突然出现MPI问题，求高人指点 (4/577) fanhongxiang 2012-07-14 2013-04-07 07:48:00 by fanhongxiang
[Gromacs ] [已完结]RING生成网络数据问题 (2/279) 倩430 2012-12-25 2013-04-07 07:41:59 by 倩430
[MS] [已完结]请问径向分布函数通过积分得到配位数一般用什么软件？    ( 1 2 ) (17/2691) zx2456 2012-04-11 2013-04-07 07:30:35 by zx2456
[Gromacs ] [已完结]AMBER关于MD过程固定蛋白分子中心的参数设置问题 (1/949) 帅帅@ 2013-04-06 2013-04-06 20:37:00 by lccbat
[Gromacs ] [已完结]打开由AMBER创建的pdb文件出现问题 (模拟EPI+1)(7/1422) welles.fong 2013-03-17 2013-04-06 15:46:49 by 白云鹤TJY
[Gromacs ] [已完结]SMD分子模拟提取snapshot的问题 (0/534) 白云鹤TJY 2013-04-06 2013-04-06 15:42:24 by 白云鹤TJY
[Gromacs ] [已完结]AMBER的amberpdb命令出错问题 (4/1328) 903566945 2012-05-15 2013-04-06 12:48:44 by 白云鹤TJY
[MS] [已完结]怎么理解分子的范德华半径 比如碘分子范式半径6.8埃 (0/1385) tudouchen 2013-04-06 2013-04-06 12:18:16 by tudouchen
[其他] [已完结]OVITO - The Open Visualization Tool (2/994) heibeidedong 2013-04-05 2013-04-06 11:45:13 by heibeidedong
[DS/Syby ] [已完结]autodock tool导入macromolecule后再导入ligand就出错了 (1/1292) ming142007 2013-04-05 2013-04-05 22:23:45 by longytu
[Gromacs ] [已完结]gromacs 模拟退火与温度耦合 (0/2467) qishiyy 2013-04-05 2013-04-05 20:15:47 by qishiyy
[MS] [已完结]求助MS (1/314) hjfdgg 2013-04-05 2013-04-05 17:32:59 by pigrass
[DS/Syby ] [已完结]分子动力学的时间 (9/4646) asd724210 2013-04-01 2013-04-05 16:34:08 by wangyan10
[LAMMPS/ ] [已完结]lammps安装问题 (3/824) 水影恋镜 2012-06-07 2013-04-05 14:58:40 by 胡博洋的洋
[LAMMPS/ ] [已完结]纳米压痕，只有坐标文件，怎么计算扰度？ (2/422) xw陌上花开 2013-04-01 2013-04-04 18:41:38 by xw陌上花开
[其他] [已完结]在pymol中，怎么标出蛋白质巯基？ (4/1165) wanglang1987 2013-03-21 2013-04-04 18:15:43 by longytu
[DS/Syby ] [已完结]分子对接的评价问题 (4/1920) asd724210 2013-04-03 2013-04-04 17:58:53 by longytu
[LAMMPS/ ] [已完结]lammps运行错误 (1/1285) exwhite 2013-03-30 2013-04-04 15:12:34 by ddll_slsl
[MS] [已完结]求专业人士用MS计算一个小分子的尺寸 (4/1463) eszhan 2013-03-27 2013-04-04 11:23:19 by eszhan
[MS] [已完结]求助一个分子结构 (6/1092) jin_ning 2013-03-11 2013-04-04 00:32:38 by pigrass
[专家会诊] [已完结]MUSIC 使用post得到的isotherm 如何和实验的对比？ (1/432) adarain6 2013-04-03 2013-04-03 14:23:05 by adarain6
[MS] [已完结]MS请教，菜鸟级，实在不会整了…… (5/919) Rafa 2013-03-30 2013-04-03 14:20:44 by pigrass
[LAMMPS/ ] [已完结]vmd 边界处氢键显示 (1/922) yiha 2013-04-01 2013-04-03 11:56:33 by childsliu
[LAMMPS/ ] [已完结]LAMMPS并行安装问题 (4/1570) 胡博洋的洋 2013-04-01 2013-04-03 08:46:43 by 胡博洋的洋
[Gromacs ] [已完结]求助大家 (2/483) huyingdamon 2013-04-02 2013-04-03 08:26:50 by jiaoyixiong
[其他] [已完结]Tinker里面的prm如何添加参数 (2/710) mojie1987 2013-04-02 2013-04-03 04:46:59 by yuxiaolin
[MS] [已完结]C70分子建模 (2/1285) 枫叶红了1227 2013-03-26 2013-04-02 21:09:06 by pigrass
[MS] [已完结]CASTEP如何模拟表面反应 (0/306) foreverweiyi 2013-04-02 2013-04-02 20:18:55 by foreverweiyi
[专家会诊] [已完结]MS画分子结构时不能画环结构，也不能在环结构上连支链，求大神解答 (0/398) ytduh 2013-04-02 2013-04-02 17:18:06 by ytduh
[MS] [已完结]DPD模拟 (0/598) bb4774bb 2013-04-02 2013-04-02 16:44:24 by bb4774bb
[MS] [已完结]MS模拟 (0/258) Clovetessal 2013-04-02 2013-04-02 16:10:28 by Clovetessal
[LAMMPS/ ] [已完结]LAMMPS运行错误 (1/434) lstone03 2013-03-31 2013-04-02 16:09:56 by lstone03
[资源] [已完结]Discovery studio (3/1014) tangjie1989 2013-03-30 2013-04-02 15:51:40 by tangjie1989
[其他] [已完结]MVD docking后的小分子和蛋白的complex为啥在pymol里不能完全显示？    ( 1 2 ) (评阅+2) (14/2926) pkuchemistry 2011-04-29 2013-04-02 15:11:03 by 苏祖清
[MS] [已完结]纳米粒子与高聚物分子间作用力模拟 (4/1410) yonghan711 2011-06-07 2013-04-02 14:25:43 by yaoxin1
[其他] [已完结]如何将有小分子配体的pdb文件转成Tinker的xyz文件呢？ (5/1933) mojie1987 2013-03-28 2013-04-02 12:07:59 by mojie1987
[LAMMPS/ ] [已完结]求lammps软件包 (6/1882) yangwenbin99 2012-10-29 2013-04-02 11:38:00 by 胡博洋的洋
[Gromacs ] [已完结]amber熵 计算报错 (0/457) 相约南药 2013-04-02 2013-04-02 10:58:04 by 相约南药
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