可惜的是，看不懂程序说明（Latex写了，都没看到安装说明），直接悲剧了 作者Author: 赵云跳槽 时间: 2018-8-16 16:52
我再具体问下，如果我想得到C60分子的分子内力常数，这个键长常数，键角常数和二面角常数怎样得到？
一般分子可以使用扫描方法得到这些量，C60分子应该不行
另外，可以认为所有C原子是同一种类型吗？但我看到优化后的分子的键长并不完全相同，尤其带电荷的情况
但如果区分C原子类型的话，怎样区分也是个问题。作者Author: fhh2626 时间: 2018-8-17 10:22
The current version of the CGenFF program at paramchem.org will accept fullerenes, albeit with warnings. As can be read in the change log, the reason for this is that the diameter of the buckyball will be a bit too small; this could be remedied by defining a new atom type, copying all the parameters from CG2R61, then setting the reference value for the bond to 1.42 rather than 1.3750 (with thanks to Christian Schönbeck for pointing this out). We have a separate script for graphene structures but it suffers the same shortcoming when applied to C60. https://www.charmm.org/ubbthread ... at&Number=34288 作者Author: diaok 时间: 2018-8-18 12:32
