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[热点] T^T m584r2z4j3 2026-06-14 刚刚
[LAMMPS/ ] [已完结]DLPOLY进行NVE MD模拟的时候，总能量随着时间推移逐渐下降可能是什么原因呢？ (0/716) tonywong 2011-11-18 2011-11-18 03:04:21 by tonywong
[其他] [已完结]NVE的能量平衡 (4/793) luxiuming 2011-11-16 2011-11-17 21:20:44 by luxiuming
[其他] [已完结]overview of melocular simulation (7/959) zhefudelang 2011-11-14 2011-11-17 20:22:27 by sunmuer
[Gromacs ] [已完结]gromacs全原子力场参数如何选择 (0/1492) 明月照清渠 2011-11-17 2011-11-17 20:16:11 by 明月照清渠
[MS] [已完结]用MATLAB可否模拟 (评阅+2) (2/885) 254875053 2011-09-14 2011-11-17 20:02:12 by 御剑江湖
[Monte C ] [已完结]sorption中手动分配力场的问题 (1/545) rjrj1107 2011-11-17 2011-11-17 19:09:34 by rjrj1107
[DS/Syby ] [已完结]autodock(windows下)的autogrid出错，请大家帮助，谢谢 (7/1496) PSA 2011-09-05 2011-11-17 16:15:28 by zhuling5798
[Gromacs ] [已完结]gromacs中计算氢键的寿命 (0/949) lucky560 2011-11-17 2011-11-17 13:53:02 by lucky560
[DS/Syby ] [已完结]如何提高药效团的测试集预测值和实测值的相关系数？ (2/1195) xulongji 2011-11-15 2011-11-17 11:48:36 by caixin5120
[DS/Syby ] [已完结]Build homology model:lsystem error:Lost Connection to the Server. (0/235) 超人与小木虫 2011-11-17 2011-11-17 09:48:17 by 超人与小木虫
[Monte C ] [已完结]Gibbs系综和NPT系综的区别 (4/3446) xiaomeichen 2011-11-14 2011-11-16 22:06:21 by jasonyang
[DS/Syby ] 【分享】DS2.1教程及例子（链接已更新 测试可用） (10/2349) puffy581 2010-04-08 2011-11-16 19:17:53 by Chengxm
[MS] ms 中轨迹文件分析问题 (2/1879) dreamfly_ykf 2011-11-16 2011-11-16 13:21:56 by dreamfly_ykf
[MS] [已完结]想看一下表面活性剂分子在气液界面上的吸附行为，请问需要用什么软件，怎么做？ (0/638) zun007 2011-11-16 2011-11-16 10:31:49 by zun007
[MS] [已完结]MS的discover模块如何施加静电场 (0/696) zhiwei123456 2011-11-15 2011-11-15 22:57:44 by zhiwei123456
[MS] [已完结]分子的吸附问题 (1/399) dxiao1028 2011-11-14 2011-11-15 22:23:50 by shijunqin
[DS/Syby ] [已完结]分子表达如何生成 (1/221) number3girl 2011-11-14 2011-11-15 16:59:50 by number3girl
[Gromacs ] [已完结]刚收到审稿意见，关于模拟的，不知道怎么改，哪位虫友帮我看一下 (7/1769) voleyes 2011-11-13 2011-11-15 04:58:26 by xjping
[其他] [已完结]请教关于SPSS的散点图！做模拟的虫友们都会用到！ (0/385) addison7805 2011-11-14 2011-11-14 17:40:57 by addison7805
[其他] [已完结]能够看到疏水作用，pai-pai或者盐桥作用的软件，大家推荐一下，非常感谢 (0/348) PSA 2011-11-14 2011-11-14 16:21:26 by PSA
[CPMD/CP ] 【讨论】CPMD学习讨论    ( 1 2 ) (14/2029) lixf 2009-11-18 2011-11-14 13:46:51 by cenwanglai
[Monte C ] 求教，方阱位能的参数如何设置的，nvt (1/369) buctlyl 2011-11-14 2011-11-14 12:36:13 by powny
[MS] [已完结]MS安装问题 (1/369) longwei1221 2011-11-14 2011-11-14 11:37:58 by wzbhit
[MS] [已完结]观察一个简单拉力工况下的晶体缺陷用MS哪个模块比较好呢？ (2/626) zhangliang8 2011-11-05 2011-11-14 11:23:37 by 御剑江湖
[DS/Syby ] [已完结]有机分子加电荷 (1/531) tinasheen 2011-11-10 2011-11-13 23:19:19 by 家强
[DS/Syby ] [已完结]求助SYBYL-X-2.0.0.11273-Windows 的license (0/1121) number3girl 2011-11-13 2011-11-13 21:28:05 by number3girl
[DS/Syby ] [已完结]DS/Sybyl/Autodock (4/773) number3girl 2011-11-12 2011-11-13 20:26:51 by ts2009
[MS] [已完结]用MS造一个原子的原子集群，如果配位数是7，总原子数是144，应该怎么做？？？ (0/335) xiaoxixi448 2011-11-13 2011-11-13 11:38:16 by xiaoxixi448
[Gromacs ] 【求助】若问xmgrace的使用 (评阅+1) (4/1437) astringent 2010-12-23 2011-11-13 11:16:28 by hellrose
[其他] [已完结]MOE下载地址 (0/4157) 夏菡小屋 2011-11-12 2011-11-12 18:39:45 by 夏菡小屋
[MS] [已完结]边界条件、温度、几何优化的问题求助 (3/1272) lbh_xt 2011-11-07 2011-11-12 17:20:18 by czgchd
[DS/Syby ] [已完结]DS的CDOCKER和flexible docking对接时出现的问题 (4/3048) cecilia533 2011-05-12 2011-11-12 15:19:09 by daniel_tang
[DS/Syby ] [已完结]求助QSAR相关问题 (1/396) number3girl 2011-11-11 2011-11-12 15:13:40 by daniel_tang
[MS] [已完结]NiMoS催化剂建模 (1/732) 落雨辰砂 2011-11-12 2011-11-12 14:58:34 by zyj8119
[Gromacs ] [已完结]杂志求助 (2/447) ww5945 2011-11-11 2011-11-12 11:51:04 by dolphin100
[MS] [已完结]菜鸟用reflex模块精修XRD数据的小问题 (0/426) 王彦照 2011-11-11 2011-11-11 21:36:59 by 王彦照
[Gromacs ] [已完结]GROMACS 中OPLS力场参数 (0/911) 莱维 2011-11-11 2011-11-11 21:18:15 by 莱维
[Gromacs ] [已完结]mdp文件中compressibility怎么算！！！ (1/342) zhongyunxia 2011-11-08 2011-11-11 21:12:30 by 莱维
[MS] 蛋白质或者氨基酸的粗粒化模拟 (5/1387) liuyusuc 2011-08-01 2011-11-11 20:19:41 by zyj8119
[MS] [已完结]adsorption kinetics of methyl void tontoperlite (0/122) 2006201619 2011-11-11 2011-11-11 19:26:38 by 2006201619
[MS] [已完结]如何将含A chain和B chain的protein.pdb文件输出为protein-A.pdb和protein-B.pdb (1/327) bioqu 2011-11-10 2011-11-11 15:22:37 by blue_cat
[Gromacs ] [已完结]GROMACS+mopac mdrun时候出错 (0/645) helitrope 2011-11-11 2011-11-11 10:27:20 by helitrope
[Gromacs ] [已完结]如何得到Zn配合物的resp电荷 (0/461) dragontj 2011-11-10 2011-11-10 22:53:03 by dragontj
[Gromacs ] [已完结]菜鸟求助amber中计算势能和总能量的脚本 (1/860) 落雁双飞 2011-11-10 2011-11-10 22:00:17 by wangyan10
[其他] [已完结]有机小分子的空间结构优化软件 (3/1482) luckysds 2011-11-09 2011-11-10 12:14:34 by agent99
[MS] [已完结]存在单空位缺陷的石墨层带电量是多少啊？ (评阅+1) (2/314) xiaosi8610 2011-06-02 2011-11-10 11:53:56 by xiaosi8610
[其他] [已完结]请问 气体在合金表面的吸附以及在内部的扩散 模拟计算用哪个软件？ (2/423) hangcui326 2011-11-08 2011-11-10 11:34:56 by hangcui326
[LAMMPS/ ] 【求助】有人用dl_poly计算过solvation free energy吗？请教几个问题。。    ( 1 2 ) (评阅+1) (10/1910) tpp001 2011-01-08 2011-11-10 10:26:23 by tangdai
[LAMMPS/ ] [已完结]如何计算熔点 (2/2295) fengshiquan 2011-11-09 2011-11-10 09:45:00 by zhangdy
[MS] [已完结]如何在MS中利用perl脚本添加小分子？ (1/966) voleyes 2011-11-03 2011-11-09 23:47:18 by vallen
[MS] [已完结]vertical detachment energies (VDEs）怎么计算？？？？？？？？ (0/899) qujinfeng 2011-11-09 2011-11-09 20:22:27 by qujinfeng
[Gromacs ] [已完结]怎么建立气体分子氧气的pdb和psf文件 (8/1540) iovvoi 2011-11-09 2011-11-09 16:49:19 by loudonghua
[MS] [已完结]用Discover跑完动力学后，点analysis怎么出现overflow的提示？ (4/697) voleyes 2011-11-07 2011-11-09 12:27:55 by 061302102
[MS] [已完结]求乙醛和甲硫醇两种有机溶剂分子扩散系数的实验值 (0/235) sngkhk0867 2011-11-09 2011-11-09 11:05:43 by sngkhk0867
[DS/Syby ] [已完结]AUTODOCK 的结果分析问题 (1/852) 淘宝新人2010 2011-10-25 2011-11-09 10:49:15 by 淘宝新人2010
[Gromacs ] [已完结]long-rangi (1/220) memgr 2011-11-09 2011-11-09 09:07:02 by memgr
[Gromacs ] [已完结]两个box的体系，如何查看沿着某一方向扩散系数的变化？ (2/422) xinji 2011-11-07 2011-11-08 22:29:02 by xinji
[Gromacs ] [已完结]用从头计算方法算小分子参数时，是必需用Charmm算么？用NAMD可以不？ (0/267) 午后的牧神 2011-11-08 2011-11-08 19:43:58 by 午后的牧神
[MS] MS5.5 在win运行中的并行计算问题 (0/326) liweike 2011-11-08 2011-11-08 19:43:23 by liweike
[Gromacs ] [已完结]gromacs checkpoint 出错 (0/617) leo1252 2011-11-08 2011-11-08 18:58:43 by leo1252
[DS/Syby ] [已完结]db转sd (0/217) 山石岩 2011-11-08 2011-11-08 18:36:15 by 山石岩
[DS/Syby ] [已完结]谁有分子模拟论坛的帐号，帮我下个文档吧，我的级别不够 (0/214) Avrilwei 2011-11-08 2011-11-08 17:23:27 by Avrilwei
[其他] [已完结]求助高手有关Tinker编译问题! (5/925) zhaoyingmpi2006 2011-11-08 2011-11-08 16:13:27 by zhaoyingmpi2006
[DS/Syby ] [已完结]DS结构保存问题 (7/1586) huangyannicole 2011-10-10 2011-11-08 15:58:19 by erryzhen
[MS] [已完结]安装MS时出错求助 (1/255) 717414324 2011-11-08 2011-11-08 14:18:03 by 717414324
[Gromacs ] [已完结]怎么随机加特定数目的水分子 (2/577) xiaoyingw 2011-11-08 2011-11-08 14:13:29 by xiaoyingw
[MS] [已完结]在MS中完成聚合物模建后，如何将小分子结合上去？ (1/1138) leirongjian 2011-11-08 2011-11-08 13:44:45 by zyj8119
[MS] [已完结]超晶胞 DFT (3/355) ccli0908 2011-11-08 2011-11-08 13:43:35 by zyj8119
[其他] [已完结]lattice spring model （LSM） (0/772) liaoliqiong 2011-11-08 2011-11-08 10:35:14 by liaoliqiong
[MS] [已完结]请问如何自动生成化学键 (7/2468) jin9090900 2011-11-01 2011-11-08 09:48:54 by victoria7850
[DS/Syby ] [已完结]DS自带数据库在哪 (4/811) 山石岩 2011-11-07 2011-11-08 09:45:51 by 山石岩
[Monte C ] [已完结]CMP结构怎么设计？ (4/670) zyj8119 2011-10-17 2011-11-08 09:35:57 by zhaohuanyu1984
[MS] [已完结]模拟金属界面内摩擦用什么软件好啊？ (5/1638) chaih15 2011-11-07 2011-11-08 08:43:59 by 御剑江湖
[CPMD/CP ] 【讨论】电离能的测定 (评阅+1) (4/1096) lixf 2010-09-12 2011-11-07 22:11:17 by qujinfeng
[MS] [已完结]MS用于模拟超临界二氧化碳流体 (3/779) rita131187 2011-11-05 2011-11-07 18:17:39 by caijj09
[MS] [已完结]求助金属界面的分子动力学模拟 (3/1168) chaih15 2011-10-31 2011-11-07 18:16:34 by caijj09
[DS/Syby ] 关于DS版权的问题 (3/666) wuhaigang 2011-11-07 2011-11-07 17:45:05 by ts2009
[Monte C ] 【转帖】素数测试（蒙特卡罗算法） (评阅+7) (1/678) zyj8119 2010-09-17 2011-11-07 15:48:15 by xgsheng
[其他] [已完结][关贴]可用于做MD的PC机该如何配置，谢谢 (0/548) PSA 2011-11-07 2011-11-07 14:23:27 by PSA
[其他] [已完结]小分子和聚合物如何才能组合在一起？ (0/803) leirongjian 2011-11-07 2011-11-07 12:13:50 by leirongjian
[MS] [已完结]求助，MD运算完后分析不了 (2/328) 061302102 2011-11-03 2011-11-07 10:57:55 by 061302102
[Gromacs ] [已完结]求助amber的pdb格式 (0/452) xixi1007 2011-11-07 2011-11-07 09:52:48 by xixi1007
[其他] [已完结]建立原子结构模型 (2/496) 1169986176 2011-11-06 2011-11-07 07:54:45 by 1169986176
[MS] [已完结]想做AlN和AlON的结构 (3/853) guobin2925 2011-11-05 2011-11-06 13:17:57 by caijj09
[其他] [已完结]prodrg linux安装文件 (0/185) zhangzhengc 2011-11-06 2011-11-06 11:58:59 by zhangzhengc
[LAMMPS/ ] [已完结]lammps 编译meam和poems出错 (0/438) chuchengbiao 2011-11-06 2011-11-06 10:19:37 by chuchengbiao
[LAMMPS/ ] [已完结]LAMMPS 中 Berendsen 控制温度 Tdamp 的含义 (0/2429) xxh418 2011-11-06 2011-11-06 04:36:26 by xxh418
[MS] [已完结]MS安装失败 (1/478) rita131187 2011-11-05 2011-11-06 01:14:49 by caijj09
[MS] [已完结]【求助】YPO4(tetragonal) 的HOMO,LUMO及相应的vacuum energy (2/523) jary2028 2011-10-27 2011-11-05 16:00:36 by caijj09
[MS] [已完结]MS5.0问题求解 (2/645) x7shi 2011-10-27 2011-11-05 15:56:04 by caijj09
[MS] [已完结]如何求分子动力学直径 (1/1791) minifish 2011-07-18 2011-11-05 14:56:39 by hrbj999
[MS] [已完结]对于一个噻吩分子，能不能利用MS计算其C-S键断裂所需能量及温度呢？ (0/528) 凝星月儿 2011-11-05 2011-11-05 14:39:31 by 凝星月儿
[Gromacs ] AMBER中小分子建立了FRCMOD,但是读入leap,依然不能保存参数 (2/1215) sunmuer 2011-11-04 2011-11-05 12:51:50 by jawang
[LAMMPS/ ] 【求助】用分子动力学观点分析 晶体熔化为何除保持一定温度外还需提供一定热量？ (评阅+1) (6/1523) 348272083 2010-09-10 2011-11-05 09:53:28 by 木愚
[LAMMPS/ ] [已完结]如何拉动一个原子沿着z方向匀速运动？ (2/908) apple_gao 2011-04-28 2011-11-05 09:44:42 by 木愚
[DS/Syby ] [已完结]急求，请高手帮我解决一下！DS pharmacophore_hiphop (5/599) PSA 2011-09-27 2011-11-05 09:34:47 by shaye
[Gromacs ] [已完结]请教关于 force-induced folding and unfolding of lysozyme 的问题 (0/185) wangyizhen 2011-11-05 2011-11-05 00:06:26 by wangyizhen
[MS] [已完结]请教大家一个MS中DeMol3的问题 (0/1371) tjufyn 2011-11-04 2011-11-04 22:51:00 by tjufyn
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