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[热点] 2025 - Directed C‐H Bond Functionalization asymmsyn 2026-01-22 刚刚
[专家会诊] [已完结]请问那种软件可以实现这种功能。 (3/580) Bessel 2012-11-06 2012-11-07 23:04:05 by Bessel
[MS] [已完结]大家看一下这个图怎么做啊？ (7/674) liuqiancheng 2012-10-26 2012-11-07 22:41:36 by 水月笼沙
[MS] [已完结]困难啊，需要支援~~~~~~~ (2/346) zxl523 2012-11-06 2012-11-07 22:14:03 by 1234liang
[Gromacs ] [已完结]Multi-Conformation Continuum Electrostatics (0/288) 飞鱼飞鱼 2012-11-07 2012-11-07 19:57:01 by 飞鱼飞鱼
[Gromacs ] [已完结]NAMD和AMBER在大规模并行下的计算速度问题 (3/844) koalabear8655 2012-10-19 2012-11-07 19:19:15 by wally8962
[CPMD/CP ] [已完结]输出文件的自旋密度疑问 (1/1005) z6242948 2012-11-07 2012-11-07 16:47:04 by liujx2010
[MS] [已完结]minimize出错，求助！ (0/578) xukm 2012-11-07 2012-11-07 15:41:26 by xukm
[Gromacs ] [已完结][关贴]求AMBER中离子液体的力场参数文件 (0/835) cfmzxf84 2012-11-07 2012-11-07 14:35:13 by cfmzxf84
[CPMD/CP ] [已完结]CPMD几何优化的问题 (1/1135) ewan 2012-05-17 2012-11-07 14:00:12 by z6242948
[DS/Syby ] [已完结]着急啊 (0/291) zhchliu 2012-11-07 2012-11-07 10:20:02 by zhchliu
[其他] [已完结]没有合适的模板只有序列还有方法模建么？ (2/285) 黑藻先生 2012-11-04 2012-11-06 21:55:46 by 黑藻先生
[其他] [已完结]100-200纳米的胶体颗粒在固壁面上沉积成膜过程仿真用哪个软件更好 (3/995) youzi009 2012-10-08 2012-11-06 19:58:41 by jiaoyixiong
[DS/Syby ] [已完结]AUTODOCK对接结果生成的dlg文件无法读取，求帮助 (2/475) lchc1985 2012-11-06 2012-11-06 19:31:12 by lchc1985
[MS] [已完结]Materials studio 5.5 安装问题 (0/215) xsl3402 2012-11-06 2012-11-06 10:04:40 by xsl3402
[MS] [已完结]DMol3模块中Energy和Geometry Optimization计算有何不同？ (3/1552) freetian 2012-11-02 2012-11-06 08:54:42 by chaizhm
[其他] [已完结]如何用高斯软件计算分子的极化率？ (0/1394) pangxiaohai 2012-11-05 2012-11-05 17:58:46 by pangxiaohai
[DS/Syby ] [已完结]DS虚拟筛选17h后出错，这是要闹哪样啊。。。 (6/879) liaibo 2012-11-02 2012-11-04 20:01:50 by houxuben
[专家会诊] [已完结]求做分子动力学模拟的大神支援啊    ( 1 2 ) (11/1581) Zr891002 2012-10-24 2012-11-04 18:01:01 by yaneehan2010
[MS] [已完结]弱弱的问一个AMBER 的问题啊！！！！！ (4/501) 狗狗 2011-05-10 2012-11-03 21:36:03 by zhouzhiguang
[其他] [已完结]如何给分子中个别原子 自定义不同基组？ 为何我编辑的文件不能运行？ (3/483) wgx568 2012-11-02 2012-11-03 13:26:18 by zdgclf
[专家会诊] [已完结]合金脱磷，模拟磷的分布、迁移规律、净化机理该用什么软件模拟 (1/331) f2012 2012-10-29 2012-11-02 16:05:08 by f2012
[资源] [已完结]求过渡金属有机化学课件一份 (0/750) 十万八千里 2012-11-02 2012-11-02 15:53:59 by 十万八千里
[DS/Syby ] [已完结]ds做完分子对接后如何寻找药效构象？ (0/397) molinsky 2012-11-02 2012-11-02 15:29:21 by molinsky
[MS] [已完结]ms discover 模块中，将时间步长改小，主要是影响什么呢？ (6/1356) fym11fym 2012-06-15 2012-11-02 15:09:11 by fym11fym
[DS/Syby ] [已完结]DS的MD处理后进性mm-pbsa的计算，是否可以自动取平均值？ (2/256) zhouzhiguang 2012-10-31 2012-11-02 14:55:35 by zhouzhiguang
[MS] [已完结]虚拟组合化学与组合化学的区别 (0/228) 梁英喜 2012-11-02 2012-11-02 10:38:15 by 梁英喜
[MS] [已完结]MS中径向分布函数相关的问题 (1/417) mimizong 2012-11-01 2012-11-02 09:16:26 by fyz_ok
[LAMMPS/ ] [已完结][关贴]用DL_POLY出错，怎么解决mxlist太小的问题？ (1/295) voleyes 2012-10-31 2012-11-01 23:56:35 by voleyes
[MS] [已完结]哪位好心人看我哪里出问题了 (4/706) yugang_0322 2012-10-30 2012-11-01 20:18:04 by 姚小敏
[专家会诊] [已完结]Integral transfer calculations about intermolecular interactions (2/280) szjfsjw 2012-11-01 2012-11-01 19:42:05 by szjfsjw
[DS/Syby ] [已完结]！！重金悬赏！！只要解决问题，200金币送你了！！ (评阅-100) (4/1113) alex2000 2012-10-31 2012-11-01 18:10:10 by jewelseeker
[其他] [已完结]Scigress能做qsar吗？ (0/353) shuzhen 2012-11-01 2012-11-01 16:06:35 by shuzhen
[Monte C ] [已完结]MC的吸附后的构型能用到MD中吗？ (2/378) badercao 2012-11-01 2012-11-01 13:28:39 by badercao
[其他] [已完结]ms安装问题，急 (5/1190) janebohr 2011-11-23 2012-11-01 05:16:46 by xiongye1000
[MS] [已完结]ms计算液态水分子在沸石分子筛中吸附 (2/535) yumuchunnuaa 2012-10-29 2012-10-31 22:42:06 by yumuchunnuaa
[其他] [已完结]atomeye 取样半径如何设置 (0/253) yandafsd 2012-10-31 2012-10-31 20:53:38 by yandafsd
[Hyperch ] [已完结][关贴]为什么加不了双键？ (0/741) keke1987 2012-10-31 2012-10-31 20:31:47 by keke1987
[MS] [已完结]请教；这怎么理解？平衡温度是初始温度的二分子一 (2/281) aaq2800 2012-10-31 2012-10-31 20:01:54 by aaq2800
[Gromacs ] [已完结][关贴]计算带电氨基酸链的能量时，是不是需要把中和离子也要加上？ (0/246) 苹果落地 2012-10-31 2012-10-31 19:36:18 by 苹果落地
[MS] [已完结][关贴]建模时出现问题了。 (0/264) zxl523 2012-10-31 2012-10-31 18:01:41 by zxl523
[其他] [已完结]请问有什么软件可以计算小分子A与受体的相互接触面积 (1/354) patent 2012-10-06 2012-10-31 17:09:42 by patent
[Gromacs ] [已完结]高斯输出文件转化为mol2文件时出现问题 -c resp 与 -c bcc (5/2320) 倩430 2012-10-27 2012-10-31 15:17:16 by 倩430
[MS] [已完结]重金悬赏material 5.0软件    ( 1 2 ) (12/1084) yugang_0322 2012-10-29 2012-10-31 14:40:28 by 老虎大王
[MS] [已完结]MS中STM图的输入结果文件无法设定 (2/452) 凝星月儿 2011-07-17 2012-10-31 11:59:28 by alysa7
[其他] [已完结]求助Schrodinger软件 (6/1510) 菡珏 2011-12-29 2012-10-31 05:12:50 by 菡珏
[专家会诊] [已完结][关贴]如何在数据库中找与某一底物结构相似的农药或者抗生素 (0/273) cfmzxf84 2012-10-30 2012-10-30 23:15:24 by cfmzxf84
[MS] [已完结]无机盐溶液体系的分子模拟 (6/1529) 江xiao鱼 2012-01-11 2012-10-30 20:56:47 by wzbhit
[专家会诊] [已完结]求助，分子对接之后计算配体和受体结合能 (2/4189) cfmzxf84 2012-02-13 2012-10-30 14:52:12 by cfmzxf84
[Gromacs ] [已完结]trjconv把分子移到水盒子内部 (2/640) mengsk 2012-10-15 2012-10-30 09:52:53 by jiaoyixiong
[MS] [已完结]我在读（MS模拟CO2对聚合物膜的塑化作用）的文献中遇到的 (0/336) zhl1987091 2012-10-30 2012-10-30 09:34:36 by zhl1987091
[MS] [已完结]请问ring catenation and spearing这两个现象是什么意思啊？怎么避免啊？ (2/711) zhl1987091 2012-10-29 2012-10-30 09:32:14 by zhl1987091
[MS] [已完结]求文献名及文献 (2/349) zxl523 2012-10-29 2012-10-29 21:53:53 by wzbhit
[MS] [已完结]200–300 Si atoms 是什么意思？ (1/268) zhl1987091 2012-10-29 2012-10-29 21:20:23 by zhl1987091
[专家会诊] [已完结]三元材料扣式电池的容量问题 (1/595) xiangfeipokl 2012-09-20 2012-10-29 14:55:48 by wjian21
[资源] [已完结]glide for mac (0/875) nathanzcl 2012-10-29 2012-10-29 12:14:21 by nathanzcl
[MS] [已完结]求CeO2的晶格参数及CIF (2/403) Q.Tan 2012-10-28 2012-10-29 08:54:30 by chaizhm
[LAMMPS/ ] [已完结]lammps 运行中出现的错误 (2/1089) kite175 2012-10-28 2012-10-29 08:44:42 by kite175
[MS] [已完结]求助关于Discovery Studio能否模拟气体分子在聚合物中的扩散过程 (3/941) luoyiwei 2012-10-26 2012-10-29 08:34:04 by luxujie3
[其他] [已完结]求助 (0/291) zhangli8902 2012-10-28 2012-10-28 15:20:01 by zhangli8902
[MS] [已完结][关贴]氧气分子如果在10E7伏/米的超强外加电场作用下，会形成多强的偶极子？ (0/343) andersonlyw 2012-10-28 2012-10-28 10:57:40 by andersonlyw
[MS] [已完结]分子结构优化是遇到的问题 (2/518) afuok320304 2012-10-25 2012-10-27 20:20:01 by afuok320304
[其他] [已完结]跟老师做毕业设计题目是高效液相色谱法分离左，右旋氨基酸帮忙发下资料 (0/191) wang0711 2012-10-27 2012-10-27 12:20:55 by wang0711
[MS] [已完结]Fe晶体的MS模拟 (1/245) yangwenbin99 2012-10-27 2012-10-27 10:19:14 by rusong231
[MS] [已完结][关贴]自相关函数，关联时间 (0/1873) 葵sunny 2012-10-27 2012-10-27 10:10:14 by 葵sunny
[MS] [已完结][关贴]求助高分子材料中加入CNT，算CNT附近的聚合物形貌MS怎么做？ (0/395) 我已飞过 2012-10-27 2012-10-27 00:33:50 by 我已飞过
[MS] [已完结]MS里怎么建金刚石针尖模型？ (0/559) 剑雪封侯 2012-10-26 2012-10-26 15:31:51 by 剑雪封侯
[DS/Syby ] [已完结]sybyl做DISCOtech药效团后，Macro Spheres如何变颜色 (1/359) 月亮弯弯0219 2012-10-25 2012-10-26 09:24:53 by 月亮弯弯0219
[MS] [已完结]如何用MS构建高聚物的模型，例如超高分子量聚乙烯？ (3/1744) jyl1116 2012-10-24 2012-10-26 08:31:29 by 1234liang
[DS/Syby ] [已完结]虚拟筛选与分子对接的问题 (0/1747) asd724210 2012-10-26 2012-10-26 08:16:41 by asd724210
[MS] [已完结]水分子偶极方向 (3/2875) 江xiao鱼 2012-03-26 2012-10-26 06:31:20 by liu_run5
[Monte C ] [已完结]SRIM离子注入 (4/1184) xinmaoqin 2012-10-15 2012-10-26 01:41:37 by yuxiaoinbuaa
[MS] [已完结]关于模拟二氧化碳和庚烷的混溶 (1/315) hyzlegend 2012-10-23 2012-10-25 18:04:41 by fyz_ok
[LAMMPS/ ] [已完结]nvt/nve系综下，温度一直升高，求大侠们帮忙 (2/2571) J_destiny___ 2012-10-25 2012-10-25 14:37:25 by J_destiny___
[MS] [已完结]请教MS怎么进行X射线衍射模拟？ (2/1220) zhongyunxia 2012-10-24 2012-10-25 14:25:14 by qq364085265
[LAMMPS/ ] [已完结]有用lammps模拟过聚合物的相关性能吗？    ( 1 2 ) (12/2000) xdr 2012-10-24 2012-10-25 13:49:32 by luxujie3
[专家会诊] [已完结]求一个能模拟分子物理性能，如熔沸点的软件 (0/363) cockney110 2012-10-25 2012-10-25 11:05:23 by cockney110
[LAMMPS/ ] [已完结]系统弛豫时势能为inf怎么办啊？ (4/1304) 剑雪封侯 2012-10-24 2012-10-25 10:12:42 by 剑雪封侯
[其他] [已完结]MuSic的分子文件怎么生成？ (2/497) cenwanglai 2012-08-17 2012-10-25 06:21:25 by tonge
[Gromacs ] [已完结]用AMBER处理DNA分子，5‘端的碱基中的P与3个O为什么不能过力场？ (3/696) muniu 2012-10-16 2012-10-24 16:12:01 by muniu
[MS] [已完结][关贴]DMol算频率 (0/413) MVP41 2012-10-24 2012-10-24 16:07:40 by MVP41
[MS] [已完结]高斯计算 (0/997) xtuhgy 2012-10-24 2012-10-24 15:28:01 by xtuhgy
[MS] [已完结]Be2+，Li+和F-离子的力场如何设置？MS中有这样的力场吗 (0/348) longwei1221 2012-10-24 2012-10-24 15:12:20 by longwei1221
[Monte C ] [已完结][关贴]新手 想了解下用MC方法进行分子模拟的大概过程 (6/1096) lyw867 2012-03-16 2012-10-24 13:36:08 by DoditWong
[Gromacs ] [已完结]PmePencilMap multiple pencils on a pe (0/395) jiaoyixiong 2012-10-24 2012-10-24 05:40:24 by jiaoyixiong
[专家会诊] [已完结]请问文献中氨基酸序列为什么和pdb中的序列不一致 (2/1518) caochen 2012-10-23 2012-10-23 23:36:25 by houxuben
[MS] [已完结]分子模拟 (0/307) chinazxc 2012-10-23 2012-10-23 23:09:18 by chinazxc
[MS] [已完结]求 QM/MM程序 (0/1439) 量子力学abc 2012-10-23 2012-10-23 16:21:31 by 量子力学abc
[MS] [已完结]各位大侠：谁是有分子模拟论坛的账号，发个邀请码给我！！:arm: (2/349) zhl1987091 2012-10-22 2012-10-23 08:27:15 by luxujie3
[专家会诊] [已完结]湿法脱硫方面研究中关于分子动力学与分子反应动力学的抉择 (0/440) 邬小贤 2012-10-23 2012-10-23 00:18:04 by 邬小贤
[DS/Syby ] [已完结]关于sybyl x 1.1的一个傻问题 (4/856) sfwere 2012-07-05 2012-10-22 17:34:16 by windf1ower
[MS] [已完结]MS新手求助-如何用MS计算某一晶胞参杂入离子后的体积变化 (0/1246) 枫的飘零 2012-10-22 2012-10-22 15:38:02 by 枫的飘零
[Gromacs ] [已完结]amber硫酯键不识别 (2/380) 飞鱼飞鱼 2012-09-25 2012-10-22 15:30:16 by xiaoyouzhi
[MS] [已完结]环境的介电常数对相邻粒子间范德华力的影响 (0/374) glazio 2012-10-22 2012-10-22 15:20:16 by glazio
[专家会诊] [已完结]请教一下怎么使用origin软件内的高斯拟合功能 (2/4560) wqltxx 2012-10-18 2012-10-22 13:35:12 by chaizhm
[MS] [已完结]结合能 与形成能的计算所需的数据选择 (5/2537) wife332020 2012-07-05 2012-10-22 09:23:00 by chaizhm
[MS] [已完结][关贴]请问水的团簇结构的频率如何计算呀？ (0/200) longwei1221 2012-10-21 2012-10-21 18:43:25 by longwei1221
[CPMD/CP ] [已完结]求gx.x (0/306) mxiangying 2012-10-21 2012-10-21 02:58:09 by mxiangying
[MS] [已完结][关贴]如何水模拟分子振动能量 (0/371) longwei1221 2012-10-20 2012-10-20 16:11:23 by longwei1221
[其他] [已完结]ＰＹＭＯＬ软件安装不了 (6/2272) qingxueer 2012-07-02 2012-10-20 12:28:22 by piaoling0529
[MS] [已完结]【求助】30金币球pipeline pilot 7.5 有效下载链接，下载成功马上付金币 (1/499) rh1127 2012-10-20 2012-10-20 11:26:36 by rh1127
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