| 查看: 2165 | 回复: 0 | |||
ashioulou铜虫 (初入文坛)
|
[求助]
PCFF力場參數
|
|
??λ????,С?????????LAMMPS????????????S????M ???Y??????}?s,????????MS 6.0???н????????.car???.mdf????n?? ???MS??pcff.frc????^msi2lmp.exe????????D?n ????????LAMMPS?????ε??????????,?l?F?c???????MS?e??forcite??M?????????????????? LAMMPS??????????E??s??1.6GPa ??MS????????E???3.4GPa,?????????? ???????????????????O??????????M??NPT???,?^??????????(???????????????????????) ===================================================== energy(Kcal/mol) LMMMPS MS 6.0 potential energy 3272.2 13497 kinetic energy 5027.9 5075.1 van der Waals -3191 -1246 coulomb -1666 -341.9 Pair energy -7774 -1588 bond energy 2636 2495 angle energy 15551 15688 dehidral energy -7132 -1436 improper energy -8.63 116.2 Density (g/cc) 1.103 1.102 ===================================================== ?????к?????,??????_??z???D????lammps05?n??,????????????? ?????????D??????r??y???a???????,???????????????@Щ????????????? ??????Л]???????^???????},????o???Щ???h?????  ?x?xGet parameters for this molecular system Unable to find bondbond data for cp c2 cp Unable to find bondangle data for cp c2 cp Unable to find bondbond data for cp oc c2 Unable to find bondangle data for cp oc c2 Unable to find endbonddihedral data for cp cp oc c2 Unable to find midbonddihedral data for cp cp oc c2 Unable to find angledihedral data for cp cp oc c2 Unable to find angleangledihedral data for cp cp oc c2 Unable to find bond13 data for cp cp oc c2 Unable to find endbonddihedral data for cp cp c2 cp Unable to find midbonddihedral data for cp cp c2 cp Unable to find angledihedral data for cp cp c2 cp Unable to find angleangledihedral data for cp cp c2 cp Unable to find bond13 data for cp cp c2 cp Unable to find torsion data for c3h c2 oc cp Unable to find endbonddihedral data for c3h c2 oc cp Unable to find midbonddihedral data for c3h c2 oc cp Unable to find angledihedral data for c3h c2 oc cp Unable to find angleangledihedral data for c3h c2 oc cp Unable to find bond13 data for c3h c2 oc cp Unable to find endbonddihedral data for hc c2 oc cp Unable to find midbonddihedral data for hc c2 oc cp Unable to find angledihedral data for hc c2 oc cp Unable to find angleangledihedral data for hc c2 oc cp Unable to find bond13 data for hc c2 oc cp Unable to find torsion data for c1 c2 oc cp Unable to find endbonddihedral data for c1 c2 oc cp Unable to find midbonddihedral data for c1 c2 oc cp Unable to find angledihedral data for c1 c2 oc cp Unable to find angleangledihedral data for c1 c2 oc cp Unable to find bond13 data for c1 c2 oc cp Unable to find torsion data for na c2 c1 oh Unable to find endbonddihedral data for na c2 c1 oh Unable to find midbonddihedral data for na c2 c1 oh Unable to find angledihedral data for na c2 c1 oh Unable to find angleangledihedral data for na c2 c1 oh Unable to find angleangle data for cp cp cp oc Unable to find angleangle data for cp cp cp hc Unable to find angleangle data for cp cp cp c2 Unable to find angleangle data for c2 na c2 hn Unable to find angleangle data for c2 na c2 c2 Unable to find angleangle data for cp c2 cp hc |
回复此楼» 猜你喜欢
有没有人能给点建议
已经有5人回复
-
假如你的研究生提出不合理要求
已经有12人回复
-
实验室接单子
已经有7人回复
-
全日制（定向）博士
已经有5人回复
-
萌生出自己或许不适合搞科研的想法，现在跑or等等看？
已经有4人回复
-
Materials Today Chemistry审稿周期
已经有4人回复
-
参与限项
已经有3人回复
-
对氯苯硼酸纯化
已经有3人回复
-
所感
已经有4人回复
-
要不要辞职读博？
已经有7人回复
» 本主题相关商家推荐: (我也要在这里推广)
找到一些相关的精华帖子，希望有用哦~
使用amber力场，一些参数无法获得
已经有5人回复
- QM/MM计算中如何添加Pb的amber力场参数？
已经有8人回复
- 请问有没有小分子数据库可以直接下载相关的力场参数文件的？
已经有3人回复
- 用MS构建出来的亚硫酸分子无法用Discover模块的Minimizer进行最小化
已经有9人回复
- NPT系综动力学
已经有19人回复
- MS 进行溶液分子动力学计算时在哪里设置力场参数
已经有5人回复
- ATP分子力场参数怎么做
已经有4人回复
- ds中的分子优化
已经有5人回复
- Discover dyanimics 模拟醇的水溶液时的氢键能为什么总是零？
已经有7人回复
- MS 能量最小化出错，急求帮助
已经有6人回复
- 如何获取力场参数文件？
已经有4人回复
- 用tinker的amoeba09力场模拟~~总是提示参数未定义~~~怎么办啊~热切求助
已经有7人回复
- 【求助】ReaxFF 力场参数化问题请教
已经有9人回复
- 【求助】在NAMD运行中使用CHARMM格式的力场文件，但力场参数来自AMBER力场，会出问题�
已经有4人回复
- 【求助】量子化学方法求amber力场参数
已经有10人回复
- 【求助】material studio的discover模块（compass 力场）计算缺少某个特殊键的参数，�
已经有7人回复
- 【求助】请问有拟合分子力场参数的FORTRAN程序吗？
已经有13人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人