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    [热点] 垃圾破二本职称评审标准 Yyds55 2025-12-25 刚刚
    [CPMD/CP ] [已完结]程序运行出错,求大神帮助 (2/2031) fengshiquan 2016-09-01 2025-03-27 04:59:24 by 135791yx@
    [CPMD/CP ] CP2K manual 5.0 chm电子书 (27/2524) yoghurt117 2016-12-30 2024-04-17 11:23:11 by xixi1007
    [CPMD/CP ] 分子动力学模拟中,温度变化如何设置比耶鲁姆长度 4 (1/864) 03155617021 2023-12-23 2023-12-25 09:41:15 by jluchemlib
    [CPMD/CP ] CP2K安装包 (22/4598) 傻豆 2018-09-06 2023-08-01 21:38:41 by NZNZ123
    [CPMD/CP ] “COMSOL多物理场耦合仿真技术与应用-锂离子电池”篇 (4/1489) 科研小生k 2023-05-05 2023-06-06 08:44:57 by 不参考
    [CPMD/CP ] cpmd初学者,求助文件 5 (5/498) 不参考 2023-05-18 2023-05-18 22:55:12 by 通宵虫
    [CPMD/CP ] 经典CPMD 4-days tutorial教程    ( 1 2 ) (63/7064) nihao000 2011-05-03 2023-05-10 21:24:22 by 不参考
    [CPMD/CP ] ab initio molecular dynamics(尤其对cp2k有帮助) (46/3269) dazhuang509 2016-08-10 2022-03-26 07:15:38 by kt_flash
    [CPMD/CP ] CP2K input reference2.3.11.pdf    ( 1 2 ) (75/4275) xk6891 2011-11-03 2022-03-26 07:12:28 by kt_flash
    [CPMD/CP ] 求大神指点CPMD? (12/974) zsdlovesky 2018-01-23 2022-03-10 12:09:19 by 取名废wu
    [CPMD/CP ] 第一原理动力学的系综选择,和各种系综的输入文件Example    ( 1 2 ) (评阅+15) (模拟EPI+2)(13/9449) ChemiAndy 2012-02-16 2021-12-01 07:07:37 by future_wl
    [CPMD/CP ] [已完结]application called MPI_Abort(MPI_COMM_WORLD, 999) - process 0 (7/17199) kathy2008 2012-06-12 2021-10-27 11:54:08 by xiapin
    [CPMD/CP ] Quantum Espresso 中的cpmd退火计算问题 (6/3304) nandy蓝 2017-12-28 2020-01-08 14:04:53 by pl968
    [CPMD/CP ] [已完结]求个Fe Cr O的MEAM势函数 (0/1565) 18235750063 2019-12-19 2019-12-19 08:52:49 by 18235750063
    [CPMD/CP ] 【原创】VMD如何显示晶胞格子 (13/6912) xianggui7895 2010-12-13 2019-07-19 06:35:41 by Rsndmy
    [CPMD/CP ] [已完结]CP2K与VMD联用,求指导,求资源 (2/1172) cskwxy 2017-10-22 2019-05-15 13:15:05 by Biotite
    [CPMD/CP ] [已完结]CP2K在Ubuntu18.04系统下,可以采用Nvidia GTX1080的显卡做GPU加速计算吗? (1/1832) ynmkpn69 2019-03-08 2019-05-07 14:34:10 by 739304278
    [CPMD/CP ] 甲烷水合物拉曼光谱 (评阅+1) (4/1652) 胡瑞雪 2015-05-04 2019-04-11 03:34:01 by shuang4321
    [CPMD/CP ] [已完结]travis计算SDF (0/1189) 菲顶顶 2019-03-27 2019-03-27 15:17:01 by 菲顶顶
    [CPMD/CP ] [已完结]cp2k进行DFT计算带隙时,如何做到任务中断又可以继续启动 (0/1475) 王小钱 2018-12-20 2018-12-20 09:31:44 by 王小钱
    [CPMD/CP ] [已完结]求高手指点,CPMD进行分子动力学模拟出现上述错误,是为什么?怎么改正呢 (2/958) waveflying 2014-09-11 2018-11-06 00:59:21 by waveflying
    [CPMD/CP ] [已完结]菜鸟求助:AIMD, MS-EVB可以很好地描述化学反应中量子效应么? (0/709) shaonan 2018-10-24 2018-10-24 20:03:07 by 1989shaonan
    [CPMD/CP ] 作为一个初学者,lz表示完全hold不住cp2k。。。求助方法、资料~~    ( 1 2 ) (18/6155) a_lin1209 2011-10-24 2018-09-29 17:04:36 by 轩1401
    [CPMD/CP ] [已完结]VMD中Coordination参数的修改与查阅 (0/702) cskwxy 2018-08-26 2018-08-26 22:20:53 by cskwxy
    [CPMD/CP ] [已完结]CPMD计算可以加电场吗? (1/1545) stucgh 2018-02-27 2018-06-11 18:00:40 by 淘宝搜费老师
    [CPMD/CP ] 请教:CPMD可以得到准确的物质结构和能量参数吗? (1/818) shaonan 2018-05-11 2018-05-12 04:11:29 by brucefan
    [CPMD/CP ] [已完结]cpmd metadynamic tutorial day4中的SI54不能完成 (0/1344) gswylq 2018-03-05 2018-03-05 15:37:11 by gswylq
    [CPMD/CP ] [已完结]求助,CP2K安装时的ACML包 (1/980) z654023015 2018-02-10 2018-02-10 21:59:42 by cyfjkf
    [CPMD/CP ] 分享:CPMD基本原理的两篇重要文献 (12/1283) yoghurt117 2015-12-18 2017-12-24 13:58:50 by wangwenju
    [CPMD/CP ] [已完结]求助: CP2K中 DFTB计算mulliken overlap population (3/1666) herarysara 2017-02-15 2017-10-25 07:28:48 by jiaxibei
    [CPMD/CP ] [已完结]CPMD跑后第一步,分子结构就散了怎么回事? (2/868) Crystalspeng 2017-08-25 2017-09-05 10:25:34 by Crystalspeng
    [CPMD/CP ] [已完结]经典MD (0/720) 艳艳好01 2017-09-02 2017-09-02 16:19:43 by 艳艳好01
    [CPMD/CP ] 【求助】CPMD计算问题 (2/1022) QQQ9589 2010-04-11 2017-07-30 17:23:24 by cz824
    [CPMD/CP ] [已完结]cp2k输入文件里面的非键相互作用参数的设置 (0/1328) chenci2013 2017-06-03 2017-06-03 17:46:22 by chenci2013
    [CPMD/CP ] [已完结]VMD建立的membrane模型有问题?有什么好的方法或模型吗?(磷脂双分子层模型) (1/1826) 赵少荣很棒 2017-04-11 2017-04-11 14:58:04 by 摄氏三十九度
    [CPMD/CP ] [已完结]3D-QSAR (1/982) guoyanyan118 2017-03-01 2017-03-01 23:00:28 by 枫儿月影
    [CPMD/CP ] [已完结]求CP2K计算振动频率输入文件 (8/2537) herarysara 2017-01-16 2017-02-16 16:37:12 by herarysara
    [CPMD/CP ] cp2k与vasp在分子动力学模拟方面的比较 (评阅+1) (11/10168) bluejh 2015-04-14 2017-01-20 10:31:02 by dingweilu
    [CPMD/CP ] [已完结]cp2k 的annealing 该如何设置? (0/1049) 以诚相待 2017-01-06 2017-01-06 18:38:39 by 以诚相待
    [CPMD/CP ] [已完结]CP2K计算分子振动频率文件出错求助 (1/1062) 毛毛虫_ 2015-10-11 2017-01-05 11:31:36 by herarysara
    [CPMD/CP ] 【讨论】关于CPMD赝势的生成和验证方法 (7/2762) starry99 2011-04-15 2016-12-30 17:55:08 by alan8410
    [CPMD/CP ] 关于建模的问题 (3/904) hyudlut 2013-02-26 2016-12-25 22:05:15 by ffff0000
    [CPMD/CP ] CPMD计算DIPOLE DYNAMICS后,DIPOLE文件偶极矩的大小问题 (0/851) tiger11212 2016-11-30 2016-11-30 22:11:27 by tiger11212
    [CPMD/CP ] [已完结]在CP运行中关于Error in routine ortho (1): ortho went bananas报错 (1/749) 凯旋1029 2016-11-03 2016-11-07 20:55:49 by 凯旋1029
    [CPMD/CP ] 我这个CPMD做动力学模拟的流程合理吗 (评阅+2) (4/1678) voleyes 2013-11-14 2016-11-03 19:21:51 by yoghurt117
    [CPMD/CP ] [已完结]求助: cpmd.x 运行出错 (3/1368) voleyes 2013-10-31 2016-09-01 07:05:36 by fengshiquan
    [CPMD/CP ] [已完结]关于cp2k这个软件的一些问题。, (2/1830) 青春逍遥啊 2016-03-16 2016-08-24 14:30:54 by dazhuang509
    [CPMD/CP ] [已完结]问题已经解决了,麻烦版主帮忙关一下吧。 (评阅+1) (1/990) scholarallen 2016-05-15 2016-05-21 00:43:49 by scholarallen
    [CPMD/CP ] 【原创】EMASS是CPMD最重要的参数    ( 1 2 3 ) (评阅+6) (20/3941) ChemiAndy 2011-04-15 2016-05-12 13:29:17 by jbn1002
    [CPMD/CP ] [已完结]如何用CP2K计算体系的自由能以及零点能? (0/1681) Janetwx 2016-04-19 2016-04-19 23:39:50 by Janetwx
    [CPMD/CP ] [已完结]径向分布函数的一个问题 (3/1470) gtssongchi 2011-11-22 2016-03-21 13:12:10 by 我是砖头
    [CPMD/CP ] [已完结]本人想考分子模拟方向的研究生,然后有点小迷茫    ( 1 2 ) (10/1996) 大叔@you 2016-03-16 2016-03-20 08:56:57 by 大叔@you
    [CPMD/CP ] [已完结]请教个问题 (0/562) zkyaaa 2016-03-12 2016-03-12 22:50:29 by zkyaaa
    [CPMD/CP ] 【分享】metadynamics 的几篇文献 (评阅+4) (6/4956) meixinqing 2010-11-29 2016-02-29 10:50:59 by luzihen
    [CPMD/CP ] [已完结]关于cpmd2cube的问题 (5/1776) wangcui2011 2011-08-19 2016-01-19 17:17:21 by jbn1002
    [CPMD/CP ] [已完结]CPMD出错原因 (8/1736) nnipp 2011-10-28 2016-01-14 18:59:16 by jbn1002
    [CPMD/CP ] [已完结]求问关于CPMD势能计算的问题 (0/719) xenapior 2016-01-05 2016-01-05 17:11:38 by xenapior
    [CPMD/CP ] [已完结]RMSD (评阅+1) (7/2034) 向日葵2012 2014-02-20 2015-12-21 17:16:43 by Awcse
    [CPMD/CP ] [已完结]CPMD中对于多重度MULTIPLICITY的设置 (0/1260) ACS_Nano 2015-11-28 2015-11-28 21:07:27 by ACS_Nano
    [CPMD/CP ] cpmd2cube的编译及使用 (评阅+10) (8/1620) yoghurt117 2015-02-04 2015-11-13 07:02:03 by yoghurt117
    [CPMD/CP ] [已完结]施加SHOCK VELOCITY 出现错误 (0/419) oscar_hao 2015-09-04 2015-09-04 16:30:16 by oscar_hao
    [CPMD/CP ] 共享几个网上的cpmd的例子,适合新手学习![to be continued...2013-06-01] (评阅+5) (8/2211) yoghurt117 2011-12-09 2015-06-12 13:53:51 by yafei730
    [CPMD/CP ] CPMD后处理的一些代码,新发现! (0/848) Birdofwander 2015-05-29 2015-05-29 16:31:20 by Birdofwander
    [CPMD/CP ] [已完结]CPMD是否可求出Gibbs free energy?K求弹性常数 (1/1088) allen801015 2014-11-25 2015-03-05 11:45:10 by chuck81424
    [CPMD/CP ] [已完结]【已经解决,编译出的问题】DAY1_water_inp1计算出错 (3/1407) cenwanglai 2013-08-31 2014-12-22 19:08:34 by 李天帮
    [CPMD/CP ] [已完结][关贴]CPMD 画图 (1/919) 海韵315 2014-10-19 2014-12-19 14:54:44 by abinitio
    [CPMD/CP ] [已完结]用cp2k怎么算固体材料的band gap 和 band structure? (7/3812) 乌洛托品 2013-01-03 2014-11-11 16:22:21 by ll385113236
    [CPMD/CP ] 平面波DFT与Gauss原子基组DFT计算的harmonic 频率的一致性问题    ( 1 2 ) (10/3905) ChemiAndy 2013-08-10 2014-11-05 13:55:00 by wekow
    [CPMD/CP ] [已完结]求CP2K程序和使用指南。谢谢 (2/2111) 奋力拼搏 2011-11-29 2014-11-04 16:26:16 by 考研的可怜娃
    [CPMD/CP ] [已完结]cpmd在集群上的编译安装,我这不能跨节点并行,求指点!谢谢 (0/900) yoghurt117 2014-11-04 2014-11-04 14:07:09 by yoghurt117
    [CPMD/CP ] CPMD跨节点测试讨论 (4/1495) xk6891 2011-09-12 2014-11-04 11:17:12 by yoghurt117
    [CPMD/CP ] [已完结]为什么cpmd可以计算激发态 (4/1653) cenwanglai 2011-11-14 2014-10-31 09:43:40 by luzihen
    [CPMD/CP ] [已完结][关贴]CPMD 与Mstudio MandLab (1/698) 海韵315 2014-10-20 2014-10-28 21:22:11 by 海韵315
    [CPMD/CP ] [已完结][关贴]急求Au-Pd双金属体系的TB-SMA的相关参数 (0/555) 杨韫13 2014-10-23 2014-10-23 15:12:35 by 杨韫13
    [CPMD/CP ] 【求助】请教CPMD里面坐标的问题 (6/1808) wxjbuilder 2009-10-22 2014-10-19 16:58:41 by 海韵315
    [CPMD/CP ] VMD 的cpmd-tutor....学习笔记(适用于初学者)    ( 1 2 ) (评阅+5) (12/3104) yoghurt117 2011-06-16 2014-10-16 17:39:18 by 海韵315
    [CPMD/CP ] [已完结]已解决 (0/536) rocwillow 2014-09-28 2014-09-28 19:56:06 by rocwillow
    [CPMD/CP ] [已完结]求助CPMD分子动力学模拟小问题关于坐标的问题 (0/582) waveflying 2014-09-10 2014-09-10 21:10:10 by waveflying
    [CPMD/CP ] 【讨论】均方位移    ( 1 2 ) (12/3138) lixf 2010-08-10 2014-08-18 05:23:17 by 老虎大王
    [CPMD/CP ] 第一性原理分子动力学算化学反应(JACS,2012) (47/4062) cenwanglai 2013-02-05 2014-07-18 15:00:07 by 剑奇云龙
    [CPMD/CP ] [已完结]MD结果处理 (评阅+1) (3/2129) 732749120 2014-07-17 2014-07-18 11:49:46 by magicmonk
    [CPMD/CP ] [已完结]cp2k输入 (评阅+1) (0/758) 732749120 2014-07-04 2014-07-04 18:23:45 by 732749120
    [CPMD/CP ] [已完结]求cpmd程序和contrib (评阅+1) (0/683) linusjenny 2014-06-19 2014-06-19 07:48:18 by linusjenny
    [CPMD/CP ] [已完结]CP2K中combine_colvar怎么设置? (评阅+1) (1/1528) gnli 2014-06-17 2014-06-18 16:42:01 by safina.din
    [CPMD/CP ] [已完结]cpmd总是警告:CENTER OF MASS VELOCITY NOT ZERO (评阅+1) (0/455) nature617 2014-06-12 2014-06-12 22:29:47 by nature617
    [CPMD/CP ] [已完结]NPT系综下如何设置Langevin thermostat (3/1589) ustbmars 2012-10-20 2014-06-12 19:36:31 by hufeng
    [CPMD/CP ] [已完结]CPMD和MD (评阅+1) (1/1758) 向日葵2012 2014-06-11 2014-06-12 11:27:05 by lsloneil
    [CPMD/CP ] [已完结]如何由CPMD的输出文件得到团簇? (评阅+1) (1/681) 向日葵2012 2014-02-24 2014-05-10 07:48:09 by yoghurt117
    [CPMD/CP ] [已完结]能量怎么会那么那么大呢? (评阅+1) (0/803) 向日葵2012 2014-05-07 2014-05-07 17:14:08 by 向日葵2012
    [CPMD/CP ] [已完结]怎么样在集群里提交cpmd任务? (9/2472) cenwanglai 2013-08-11 2014-04-29 13:35:50 by xuchunhong88
    [CPMD/CP ] [已完结]求问CP2k能实现单个分子带电而其他分子不带电的模拟么? (评阅+6) (0/892) yym3326 2014-04-19 2014-04-19 05:29:06 by yym3326
    [CPMD/CP ] [已完结]CPMD 退火求收敛波函数,总是提示警告,不知道这个提示是什么意思? (评阅+1) (0/566) nature617 2014-04-18 2014-04-18 11:39:28 by nature617
    [CPMD/CP ] [已完结]关于赝势的选择 (评阅+1) (6/2232) 向日葵2012 2014-01-15 2014-04-16 18:05:16 by hufeng
    [CPMD/CP ] [已完结]截断半径cutoff的设置 (评阅+1) (3/2300) 向日葵2012 2014-03-20 2014-04-15 16:11:06 by 向日葵2012
    [CPMD/CP ] [已完结]关于Li 的配位数和水分子的存在形态 (评阅+1) (0/1821) 向日葵2012 2014-04-15 2014-04-15 10:29:32 by 向日葵2012
    [CPMD/CP ] [已完结]CPMD 退火求收敛波函数,总是提示警告,不知道问题在哪里? (评阅+1) (0/486) nature617 2014-04-14 2014-04-14 18:54:03 by nature617
    [CPMD/CP ] [已完结]请问CPMD可以计算热导率吗 捉急! (评阅+1) (1/693) 灿烂的幸福 2014-03-05 2014-04-11 20:46:07 by hufeng
    [CPMD/CP ] [已完结]这个该如何解释或更正呢? (评阅+1) (1/470) 向日葵2012 2014-04-04 2014-04-11 08:56:57 by hufeng
    [CPMD/CP ] [已完结]CPMD提示出错,请高人解答 (评阅+1) (2/512) nature617 2014-04-09 2014-04-10 08:48:32 by nature617
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