<![CDATA[Multiwfn forum / << Bond Order calculation using command-line/script >>]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=335 >.]]> Tue, 19 May 2020 19:24:57 +0000 FluxBB <![CDATA[Re: << Bond Order calculation using command-line/script >>]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1123#p1123 Simply adding a command in your shell script to automatically rename the bndmat.txt according to input file name.

]]> Tue, 19 May 2020 19:24:57 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1123#p1123 <![CDATA[<< Bond Order calculation using command-line/script >>]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1121#p1121 Hi,

I would like to calculate the bond order of my system using the command-line and only one script.

The problem I am facing is that some of the bond order matrix are always saved to the same file bndmat.txt overwriting the previous calculations (very different behavior when producing images) and some are just wrote to the screen (that I can face sending the output to a file).

Is there a way to save the bond order matrix to different files or I just have to setup each calculation individually?

Regards,

Camps

]]> Tue, 19 May 2020 17:54:37 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1121#p1121