使用DFT-D3(BJ)色散校正,并开启OT。 使用16个核心来计算该任务。 export OMP_NUM_THREADS=16 cp2k.ssmp -i init.inp -o init.out 获得优化后的复合物结构。 1. 体系平衡 将上一步获得的pdb文件最后一帧另存为opt.pdb文件,准备进行平衡相模拟,以使体系达到预平衡。 使用Multiwfn载入opt.pdb,输入如下内容:...
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 ...
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