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[热点] 售SCI一区T0P文章,我:8.O.55.1.O.5.4,科目全,可+急 qR2AdCWTVtkw 2026-10-14 刚刚
[MS] ms模拟CO2驱替原油时,能不能做恒压驱替? 45 (1/14117) Mr__L 2025-03-23 2025-07-15 14:17:45 by LC_w
[DS/Syby ] autodock运行autogrid出现warning,这是咋回事呢? (2/14297) 天不负者 2022-06-18 2025-07-14 19:19:37 by 不啃书的虫
[资源] 求助Mo-MOF的cif文件 10 (1/10215) 顾1116 2024-11-08 2025-07-10 07:15:51 by 龙焱325
[其他] 关于膜的理论计算 (1/12033) 韦馨雨 2025-07-08 2025-07-08 19:21:18 by asupaomian
[MS] 自由体积的计算    ( 1 2 ) 5 (12/15001) 1122333ii 2022-01-06 2025-07-06 20:11:16 by lzope
[DS/Syby ] 免费帮忙做分子对接 (1/14425) 大城小事 2025-01-10 2025-06-30 15:13:58 by Larry 138
[其他] 求助求助,机器学习和虚拟筛选方面 20 (0/10767) ohuo141 2025-06-28 2025-06-28 09:28:12 by ohuo141
[LAMMPS/ ] lammps一直提示All pair coeffs are not set (src/pair_hybrid.cpp:721 5 (1/12278) 李李李.... 2025-06-19 2025-06-25 16:08:36 by JRYiee
[MS] MS的资料    ( 1 2 ) (15/12276) 791330284 2021-06-24 2025-06-23 07:43:19 by liuxinhit
[DS/Syby ] autodock 分子对接 (0/9030) 学员w1edaE 2025-06-05 2025-06-05 19:18:28 by 学员w1edaE
[LAMMPS/ ] NiAl分子动力学模拟 5 (0/9185) 涵方hf 2025-06-03 2025-06-03 16:19:01 by 涵方hf
[Gromacs ] 相变变化 5 (0/9178) 春和~ 2025-06-03 2025-06-03 14:18:47 by 春和~
[MS] Materials studio Forcite plus培训资料    ( 1 2 3 4 5 6 .. 12 ) (556/31403) qingdong1990 2013-04-24 2025-06-02 19:55:50 by nnyjx2
[Gromacs ] 有偿找专业人士计算分子动力学模拟 8 (评阅+8) (3/9901) mayiyi1234 2024-12-23 2025-05-29 14:17:42 by 压力脸大君
[MS] 表面含有羟基的纳米二氧化铈团簇怎么画 5 (1/10697) yxpaikx 2021-05-20 2025-05-29 12:30:07 by 阿炜读研划水日�
[Monte C ] RASPA计算吸附等温线的批处理 (32/9825) youyno 2016-12-16 2025-05-28 20:40:25 by habbit2000
[MS] MS软件中选择箭头为暗色,分子建模时不能选择。 20 (0/7332) xiaochenchu 2025-05-25 2025-05-25 11:59:57 by xiaochenchu
[Monte C ] 蛋白质设计 5 (1/6901) best2023 2024-06-21 2025-05-24 10:09:31 by cty1511
[资源] 形状记忆合金的第一性模拟:分子动力学模拟(英文版)    ( 1 2 3 ) (108/10080) shileijerry 2014-11-24 2025-05-22 06:07:53 by qingyun533
[MS] [已完结]DMol3,dynamic计算失败,求解释 (2/6067) premonkey 2012-03-20 2025-05-21 19:09:01 by suiyu eran
[MS] 都进来看看啊,求教Interatomic Potentials Database参数如何引用,我快走投无路了 150 (5/6596) lasergaga 2022-07-21 2025-05-17 05:46:00 by wyh0520
[LAMMPS/ ] [已完结]晶体模型数据导入的问题 (1/5532) 点点滴滴2 2015-07-28 2025-05-13 16:43:34 by 阿炜读研划水日�
[MS] [已完结]如何建立多孔介质(煤)表面的纳米级孔的吸附解吸模型,模型建立用ms或lammps (1/3540) jingbobobo 2015-10-31 2025-05-10 21:30:48 by 一定要顺利毕业
[MS] 个人总结有关MS的各种问题(第一季)    ( 1 2 3 4 5 6 .. 15 ) (708/51065) caijj09 2011-10-26 2025-05-08 19:31:48 by york790104
[MS] Materials studio中的AC模块建模,并计算结合能 5 (0/5221) 豆豆志志 2025-05-04 2025-05-04 20:45:42 by 豆豆志志
环糊精和芦丁的复合物怎么用Materials Materia... 5 (2/4151) panaggg 2023-11-05 2025-05-04 17:38:44 by 豆豆志志
[资源] 首发计算化学领域牛书!2013年Wiley-VCH《纳米结构,团簇和表面的原子结构预测》    ( 1 2 3 ) (146/7216) lkui486 2015-06-02 2025-05-01 14:03:25 by wangwenju
[DS/Syby ] discovery studio/分子动力学模拟的时候为什么无限停留在step:1/5,Minimization 1 20 (0/3580) 陈10 2025-04-29 2025-04-29 16:09:38 by 陈10
[MS] 环氧树脂交联,后预测tg值 (0/3889) 子非鲲 2025-04-29 2025-04-29 00:40:23 by 子非鲲
[MS] 聚合物玻璃化转变温度脚本无法输出数据 20 (4/4862) lcx380 2023-12-27 2025-04-26 21:22:22 by 子非鲲
[LAMMPS/ ] [已完结]Medea软件求助 (5/3857) limingxia925 2020-06-08 2025-04-22 06:03:49 by 兰博1
[资源] Encyclopedia of Computational Chemistry (计算化学百科全书)上20卷    ( 1 2 ) (69/8617) xylz6188 2011-11-24 2025-04-15 20:45:05 by mjjdlut
[资源] 多体势能函数 (37/4096) 王雨辰phy 2015-08-03 2025-04-15 20:00:31 by mjjdlut
[资源] 分享两本分子模拟入门经典    ( 1 2 ) (52/7089) est201 2014-04-04 2025-04-15 19:45:53 by mjjdlut
[MS] 求教单螺旋直链淀粉MS建模 10 (2/4221) phaha 2023-10-07 2025-04-15 16:11:39 by phaha
[资源] MS5.5的安装包及安装教程,图文并茂,简单易懂。    ( 1 2 3 4 ) (187/13453) 490105179 2013-09-04 2025-04-15 11:16:59 by mjjdlut
[MS] clayff力场文件    ( 1 2 3 ) 20 (25/8680) 曾老小迷弟 2021-01-09 2025-04-12 12:05:15 by urumqi
[LAMMPS/ ] 声子波包模拟建模 25 (0/3147) 遇见即是上上签 2025-04-10 2025-04-10 19:56:43 by 遇见即是上上签
[资源] 求助软件:wavefunction spartan 14 crack版 20 (6/6968) zhangyq8058 2021-05-18 2025-04-10 07:22:44 by qianniandaxi
[CPMD/CP ] [已完结]程序运行出错,求大神帮助 (2/3011) fengshiquan 2016-09-01 2025-03-27 04:59:24 by 135791yx@
[专家会诊] [已完结]求六水合硝酸铈晶体结构 (评阅+1) (2/2594) 学员H8OIFL 2014-05-21 2025-03-24 13:31:36 by 影月
[LAMMPS/ ] 界面传热,声子波包 (3/6340) 蓝精灵6 2024-12-12 2025-03-24 10:54:44 by ebwzlch5
[MS] [已完结]MS中communication-failure的问题怎么解决?    ( 1 2 3 ) (20/10415) qyyos 2013-01-14 2025-03-23 19:03:07 by 不要岩壁
[MS] 导入ZIF-67的CIF文件优化失败了该如何解决 25 (0/3739) 雪人药茶 2025-03-21 2025-03-21 21:19:28 by 雪人药茶
[LAMMPS/ ] Lammps超临界水模拟求助 10 (3/4502) Gavi_6 2025-03-12 2025-03-21 20:33:26 by Gavi_6
[Gromacs ] 寻一名生信大神,教蛋白质模拟 10 (2/4037) 超级大苗圃 2025-03-19 2025-03-20 18:38:34 by hiyesterday
[MS] 求助各位会用Zeo++软件计算MOF结构性质的老师与前辈 10 (2/5099) 柒萬 2023-03-16 2025-03-19 21:39:32 by mzm321321
[MS] 求MIL-101(Cr)的CIF文件? 10 (2/3499) dlnuldd 2025-02-05 2025-03-18 13:44:44 by dlnuldd
[其他] chemdraw转化为mol文件报错 100 (6/8490) St154 2024-10-25 2025-03-14 06:38:05 by zouxinyue
[MS] 道路材料初学者求助 10 (3/3566) 97wyh 2021-05-27 2025-03-12 21:22:15 by 路基材料
[DS/Syby ] 需要显示小分子配体附近的氢键空腔,但这个空腔只包含了NADPH怎么办 (0/3441) 流萤的变身器 2025-03-11 2025-03-11 18:42:24 by 流萤的变身器
请问塑形Pl膜数据如何在lammps文件中输入。可否直接在开... 5 (0/2919) 无所谓888 2025-03-10 2025-03-10 15:03:02 by 无所谓888
[Gromacs ] 蛋白-小分子动力学模拟 15 (0/5028) 彼岸莫离 2025-03-07 2025-03-07 22:46:57 by 彼岸莫离
[MS] forcite模块计算 60 (0/3082) 274479 2025-03-06 2025-03-06 10:41:13 by 274479
[LAMMPS/ ] 有机化合物相变模拟求助!!! 20 (0/3143) PAXL_57 2025-03-04 2025-03-04 11:45:40 by PAXL_57
[DS/Syby ] 想问一下分子对接 (0/3252) 钎宝走路粉 2025-03-01 2025-03-01 16:37:53 by 钎宝走路粉
[MS] [已完结]MS安装问题求助 (2/1946) 10132223 2015-06-23 2025-02-27 12:36:54 by 陆仁贾贾贾贾
[MS] MS交联脚本已获得,Perl脚本 (7/6206) MC_bug@ 2022-02-26 2025-02-27 12:28:19 by 阿炜读研划水日�
[MS] 想复现一篇文章的分子模拟计算,求助各位大神 80 (0/3208) swqswq 2025-02-21 2025-02-21 11:18:46 by swqswq
[其他] 同源建模、分子对接、动力学模拟,这些先从那入手学啊? (15/7682) 那些花儿? 2025-02-21 2025-02-21 06:45:52 by wyj970
[DS/Syby ] 求大佬指点分子对接 5 (0/3527) 钎宝走路粉 2025-02-20 2025-02-20 18:44:19 by 钎宝走路粉
[其他] 小白求助 5 (0/1590) 那些花儿? 2025-02-19 2025-02-19 20:30:39 by 那些花儿?
[其他] alphafold预测核酸适配体结构ptm值太低的问题 (0/2813) LQ_677 2025-02-19 2025-02-19 14:51:42 by LQ_677
[LAMMPS/ ] 蒙脱石in文件 23 (0/1759) cdut-dy 2025-02-18 2025-02-18 00:03:47 by cdut-dy
[MS] Materials studio61 安装,win10,2020.4亲试有效 (5/4519) davidxyf 2020-04-05 2025-02-15 18:31:13 by WZFAAA
[MS] 求助MIL-140B的cif文件。 50 (0/2037) XBDL 2025-02-13 2025-02-13 18:39:09 by lllxibei
[MS] MS安装后无法计算问题The job has failed 报错 500 (0/2720) cholocate5 2025-02-12 2025-02-12 11:37:00 by cholocate5
[MS] 关于Masterials Studio 2023安装问题 (0/2489) Ahead1199 2025-02-12 2025-02-12 09:27:15 by Ahead1199
[MS] Forcite : Couldn't copy state values into the contained extension. 11 (1/2762) 274479 2025-01-15 2025-01-15 16:52:11 by 274479
[专家会诊] 这种图怎么做的 (6/5883) 放弃过去 2025-01-14 2025-01-15 11:16:12 by sunyuwei1994
[DS/Syby ] [已完结]autodock 对接结果分析出错 (6/4044) shidahua 2012-11-01 2025-01-13 06:29:27 by lvying11140581
[DS/Syby ] 免费帮做分子对接 (5/4048) 万骑绝尘 2025-01-09 2025-01-11 17:45:38 by 何何j
[LAMMPS/ ] [已完结]lammps加压板加压问题 (1/2329) 飞利白 2015-06-19 2025-01-11 17:22:55 by 孤月白
[Gromacs ] [已完结]结构因子的计算问题 (5/5668) congmingbing 2012-07-24 2025-01-09 13:48:12 by 鱼落晚歌1
[Gromacs ] [已完结]amber 二硫键问题 (3/2601) sunmuer 2012-03-05 2025-01-09 10:35:30 by lpxmclt
[MS] reflex powder solve rwp值特别高 30 (2/2902) 权权戳戳 2024-06-03 2025-01-07 08:55:48 by 暮暮A123
[MS] 脚本求助 15 (0/1896) 云渺水茫 2025-01-06 2025-01-06 18:45:15 by 云渺水茫
[LAMMPS/ ] 两相法来测Fe-Si合金的熔点 10 (0/5945) 15527755716 2024-12-31 2024-12-31 10:45:39 by 15527755716
[Gromacs ] 请问跑1微秒的分子动力学模拟是自己按照GROMACS教程学还是用Colab上的程序? (0/3406) Felixzhuzhu 2024-12-21 2024-12-21 07:55:31 by Felixzhuzhu
[其他] 电解液分子动力学模拟寻求合作 100 (2/4043) 我是不死小强 2021-05-10 2024-12-18 20:42:14 by zzm123123
[MS] ms的分子筛模板 15 (0/5323) swqswq 2024-12-18 2024-12-18 16:22:13 by swqswq
[LAMMPS/ ] 求助SiO2与Al2O3之间用什么势函数啊,bmh是否可以,数据不够如何处理 5 (0/4480) 鱼落晚歌1 2024-12-18 2024-12-18 15:48:25 by 鱼落晚歌1
[LAMMPS/ ] BMH式中耗散参数D相关问题 4 (6/5863) xujitang 2023-12-05 2024-12-18 15:34:11 by 鱼落晚歌1
[Gromacs ] 求助GROMACS,做蛋白小分子的动力学分析,看了官方教程,还是不会 (4/4808) Felixzhuzhu 2024-12-15 2024-12-18 14:05:24 by 15923438923
[Gromacs ] gromacs中文教程    ( 1 2 3 4 5 6 .. 10 ) (488/31369) tyhjqxbz 2011-08-23 2024-12-17 17:47:09 by dl900204
[MS] 球球大佬帮助,构建聚合物晶胞时报错 5 (0/3127) jiyu赵 2024-12-17 2024-12-17 16:54:58 by jiyu赵
[Monte C ] 【英美经典名著】Monte Carlo Methods in Statistical Physics【已搜索无重复】 (46/4462) caledonian 2014-01-17 2024-12-16 10:57:36 by tianwk
[MS] 有机物和无机物之间的相互作用能单位该选择哪个比较合适? 5 (5/4613) Mireier 2023-05-27 2024-12-15 10:29:52 by nono2009
[MS] 计算过渡态总是失败,显示 QST cycle limit reached 20 (0/2521) Zion Chung 2024-12-14 2024-12-14 11:06:33 by Zion Chung
[专家会诊] 指定含水率对应的分子数 10 (2/4693) Qing_958 2024-12-03 2024-12-10 14:03:02 by Qing_958
[MS] linuxs下MS的安装包 6 (0/1794) Den.tao 2024-12-10 2024-12-10 09:48:08 by Den.tao
[LAMMPS/ ] MS转data文件后运行遇到了问题 5 (3/4974) 虾仁猪心晖 2022-01-19 2024-12-09 21:37:27 by wustzsh
[LAMMPS/ ] [已完结]cannot open MEAM potential file library.meam (6/4418) 123haohao123 2016-03-25 2024-12-09 13:37:58 by 图南$
[MS] 求一份sI二氧化碳水合物的cif文件 20 (0/2953) hdjn 2024-12-09 2024-12-09 11:02:03 by hdjn
[其他] 接构建小分子原子模型界面及其模拟计算两者之间的界面热阻值及其声子态密度的 (0/2994) jta529 2024-12-08 2024-12-08 23:18:44 by jta529
[其他] 用Autodock tools对蛋白质进行处理出错的解决方法求助 10 (0/2751) oyljw 2024-12-08 2024-12-08 15:08:49 by oyljw
[Gromacs ] 采用Gromacs进行动力学模拟时,蛋白为两段的(且两段为必须的),模拟结果很奇怪 20 (0/2912) luwangba 2024-12-06 2024-12-06 21:29:51 by luwangba
[MS] MS盒子密度问题 5 (0/2935) 0嗡嗡嗡0 2024-12-06 2024-12-06 11:34:50 by 0嗡嗡嗡0
[MS] [已完结]cif文件中的原子电荷分配    ( 1 2 3 4 ) (31/8351) 明-明- 2015-11-19 2024-12-05 13:06:57 by moodyblue21
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