Multiwfn forum

p.rawal3914

Member

Registered: 2021-11-04

Posts: 2

Generating colored ESP isosurface

Dear all,
I am trying to generate a colored ESP isosurface. I have used orca 4.1.2 to run my calculation. As mentioned in the forum, I have generated an out.txt file that contains positions of all surface vertices using the command "orca_vpot h2o.gbw h2o.scfp surfptpos.txt out.txt". Now, I put the path of the out.txt file in the Multiwfn window. Then again an interactive session appears.
Could you please direct me on how to proceed further so that I can have a colored ESP plot?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Generating colored ESP isosurface

I do not recommend using orca_vpot anymore, as shown in my recent paper "Efficient evaluation of electrostatic potential with computerized optimized code" (Phys. Chem. Chem. Phys., 23, 20323 (2021) DOI: 10.1039/d1cp02805g), the ESP evaluation code in current latest version of Multiwfn is significantly faster than orca_vpot. The post about employing orca_vpot in this forum has out-of-dated.

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.

p.rawal3914

Member

Registered: 2021-11-04

Posts: 2

Re: Generating colored ESP isosurface

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?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Generating colored ESP isosurface

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.