Thank you very much Prof. Tian Lu.
I have few more questions. There are many windows batch files such as ESPiso, ESPext etc. In these batch files, abc.fch acts as an input file to draw colored ESP. Can we modify these scripts to load .pdb file? I have surfanalysis.pdb, vtx.pdf abc.pdb files. So, Kindly suggest me how to do?
Your purpose is quite unclear, and your logic is seemingly problematic. To calculate ESP, an input file of Multiwfn containing wavefunction information is needed, so you can use .fch, .molden, .mwfn., .wfn, .wfx ... format as input file in the batch script. .pdb file evidently cannot be used as input file of Multiwfn for this purpose.
The .pdb files you mentioned are exported by Multiwfn after ESP calculation, they are used as input files of VMD for plotting colored ESP map. The "ESPpt.vmd" in "examples/drawESP" folder of Multiwfn is a VMD plotting script, after executing it in VMD, it will load these .pdb files in current folder and generate a colored ESP map in VMD.
Please double check Section 4.A.13 of Multiwfn manual for description.
]]>So, please just performing ESP analysis via usual step, the Multiwfn's own code will be used to evaluate ESP for vertices, this is the best choice, not only simplest, but also fastest.
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