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[热点] 售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急 BCdvBAEpt3zm 2026-11-02 刚刚
[MS] [已完结]求MS6.0 分别是for linux 和for windows (6/1137) 暖雨 2013-04-15 2013-04-18 19:04:01 by pigrass
[MS] [已完结]位能模型和LJ参数 (0/747) 风雨无情8581 2013-04-18 2013-04-18 18:57:58 by 风雨无情8581
[MS] [已完结]在计算振动频率时出现的错误 (0/325) xbb421987 2013-04-18 2013-04-18 16:53:02 by xbb421987
[LAMMPS/ ] [已完结]液态金属的热导率可以用分子动力学计算吗？ (0/1051) eamtbfs 2013-04-18 2013-04-18 16:26:09 by eamtbfs
[DS/Syby ] [已完结]DS给蛋白上面氨基酸活性打分 (1/585) 畅_畅 2013-04-17 2013-04-18 16:00:40 by 畅_畅
[专家会诊] [已完结]疑问 (0/256) 风雨无情8581 2013-04-18 2013-04-18 14:58:05 by 风雨无情8581
[MS] [已完结]MS导不出新插入原子的坐标（PDB），求高手指点~~ (1/440) 旺仔小馒头01 2013-04-18 2013-04-18 12:39:07 by 旺仔小馒头01
[MS] [已完结]求助 (1/451) 风雨无情8581 2013-04-17 2013-04-18 09:35:42 by zouping929
[MS] [已完结]用什么模块能计算体系的热稳定性？ (1/758) vv_china 2013-04-17 2013-04-17 21:29:07 by liuqiang2270
[Gromacs ] [已完结]vmd中键的显示问题 (1/3063) little_lion 2013-03-23 2013-04-17 17:41:24 by childsliu
[LAMMPS/ ] [已完结]请教大家在VMD中是如何显示晶界原子的？ (1/776) luomia 2013-04-06 2013-04-17 17:40:31 by childsliu
[DS/Syby ] [已完结]sybyl中如何画二茂铁的结构啊？外行请教！！！ (2/650) yxw1987 2013-04-16 2013-04-17 15:53:46 by yxw1987
[LAMMPS/ ] [已完结]关于金刚石压头 (1/1052) heibeidedong 2013-04-16 2013-04-17 13:23:52 by ddll_slsl
[LAMMPS/ ] [已完结]求助 Cannot zero momentum of 0 atoms (1/1506) 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？ (4/1437) 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 (4/1093) 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？ (0/428) rainbow425 2013-04-17 2013-04-17 09:11:18 by rainbow425
[MS] [已完结]蒙脱石结构模型 (1/1044) 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 (0/410) 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 (1/715) 付兵 2013-04-16 2013-04-16 14:26:29 by 雨果
[Gromacs ] [已完结]计算各链rmsd (3/1152) 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）？ (5/1143) miga0321 2013-04-14 2013-04-15 23:47:12 by miga0321
[资源] [已完结][关贴]AUTODOCK安装包 (0/1145) 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？ (4/991) xiaoganghehe 2013-04-15 2013-04-15 21:23:30 by cg10091849
[DS/Syby ] [已完结]DS LibDOCK (0/358) 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 (0/381) 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 (1/742) 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 (7/2287) 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 (2/615) 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？ (7/1581) 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 (3/624) 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？ (1/1192) 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 (1/2310) mojie1987 2013-04-14 2013-04-14 20:17:48 by yyuan8658
[其他] [已完结]计算结合自由能 (0/726) 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 (2/563) yida 2013-04-13 2013-04-14 10:07:27 by ytduh
[LAMMPS/ ] [已完结]dump 输出原子名称 (6/2477) 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 (1/604) 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 (0/589) 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？？？ (6/1783) 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 (3/1508) 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 (0/4696) kcwang123 2013-04-12 2013-04-12 12:50:24 by kcwang123
[MS] [已完结]MD模拟软件选择 (3/2558) 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。 (0/290) 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 (0/988) 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？ (0/607) 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 (2/1288) shixiaocn 2013-04-07 2013-04-11 17:19:17 by chaizhm
[LAMMPS/ ] [已完结]lammps错误指导 (3/793) yangwenbin99 2013-04-07 2013-04-11 14:05:17 by ddll_slsl
[LAMMPS/ ] [已完结]模拟石墨烯断裂 (1/554) fo3mt2 2013-04-07 2013-04-11 10:39:44 by ddll_slsl
[LAMMPS/ ] [已完结]新手。。求大神解释。。 (1/385) xjniudong 2013-04-08 2013-04-11 10:36:10 by ddll_slsl
[LAMMPS/ ] [已完结]关于压头 (1/880) 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 (2/755) 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 (2/868) wangqunqun33 2013-04-09 2013-04-11 08:53:29 by wangqunqun33
[Gromacs ] [已完结]amber的tleap出错 (5/3533) mojie1987 2013-04-09 2013-04-10 19:28:06 by mojie1987
[MS] [已完结]DMol3 运算出错 (0/601) 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 (0/551) 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 (4/3098) 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 (1/1357) 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！ (0/901) 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 (2/480) 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 (3/3459) tzyioo 2013-04-06 2013-04-09 16:56:07 by tzyioo
[MS] [已完结]MS做单晶Si优化 (0/348) foreverweiyi 2013-04-09 2013-04-09 16:36:31 by foreverweiyi
[Gromacs ] [已完结]about: FF development in amber (0/311) 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！ (0/256) zcliang 2013-04-09 2013-04-09 15:47:45 by zcliang
[Gromacs ] [已完结]体系的pH (2/886) 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 (2/580) 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 (0/501) 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？？？ (0/378) 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 (3/888) asd724210 2013-04-07 2013-04-08 08:29:53 by wangyan10
[MS] [已完结]dmol3算表面 (1/822) 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 (0/221) 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 ) (14/3026) 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 (0/483) 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 (2/436) lavinia 2013-04-04 2013-04-07 15:30:10 by 1234liang
[DS/Syby ] [已完结]DS 结果分析 (7/1200) 古小青 2013-04-01 2013-04-07 14:19:08 by wangyan10
[DS/Syby ] [已完结]DS 动力学 (0/385) 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 (4/756) 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 (2/399) 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 ) (17/3674) 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 (1/1121) 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)(7/1862) 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 (0/612) 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 (4/1694) 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 (0/1427) tudouchen 2013-04-06 2013-04-06 12:18:16 by tudouchen
[其他] [已完结]OVITO - The Open Visualization Tool (2/1107) 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 (1/1460) 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 (0/2584) qishiyy 2013-04-05 2013-04-05 20:15:47 by qishiyy
[MS] [已完结]求助MS (1/380) 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 (9/5283) asd724210 2013-04-01 2013-04-05 16:34:08 by wangyan10
[LAMMPS/ ] [已完结]lammps安装问题 (3/1021) 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？ (2/528) 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？ (4/1375) 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 (4/2347) asd724210 2013-04-03 2013-04-04 17:58:53 by longytu
[LAMMPS/ ] [已完结]lammps运行错误 (1/1424) 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 (4/1604) eszhan 2013-03-27 2013-04-04 11:23:19 by eszhan
[MS] [已完结]求助一个分子结构 (6/1389) 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？ (1/532) 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…… (5/1174) Rafa 2013-03-30 2013-04-03 14:20:44 by pigrass
[LAMMPS/ ] [已完结]vmd 边界处氢键显示 (1/1042) yiha 2013-04-01 2013-04-03 11:56:33 by childsliu
[LAMMPS/ ] [已完结]LAMMPS并行安装问题 (4/1916) 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 (2/636) huyingdamon 2013-04-02 2013-04-03 08:26:50 by jiaoyixiong
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