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最后发表
[
热点
]
投稿Elsevier的Neoplasia杂志,到最后选publishing options时页面空白,不能完成投稿
Pockmon3000
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)
(8/2210)
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
200
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