学习了一下怎么用CP2K跑增强采样第一性原理分子动力学(meta-FPMD)。 因为要研究水相环境下NaOH降解PET酯键的反应过程,不能用传统MD;Gromacs和CP2K联用做QM/MM也可以分析,但是步骤稍微麻烦一些。考虑到这里的体系不大,只需用NaOH降解PET聚合物,且PET聚合物呈周期性,故采用第一性原理分子动力学(FPMD)来研究(对...
我们通过在CELL中设置PERIODIC NONE,并把DFT里的POSSION_SOLVER改成了MT,来优化非周期性的乙醇分子,并通过VIBRATIONAL_ANALYSIS模块分析了乙醇分子IR峰的频率和强度。(Gaussian里只需要一行代码就可以做到(恼)) 输入文件附件:见度盘链接:https://pan.baidu.com/s/1XltX-kMwb-FPjX_ilD2XXQ?pwd=758w...
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u) DFTU=on;; ?) showhelp;; esac done shift $(($OPTIND - 1)) function gen_minp { # $1 is input name $2 is output name $3 is charge $4 is multiplicity echo "cp2k" > MULTIWFN_INPUT echo "$2" >> MULTIWFN_INPUT ...