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#1 Multiwfn and wavefunction analysis » Trouble Following MEP+VDW Surface Visualization in VMD » 2025-04-15 14:49:38

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Replies: 1

Hi,
I'm trying to follow this tutorial to visualize MEP on a van der Waals surface using VMD and Multiwfn:
? https://www.youtube.com/watch?v=QFpDf_GimA0 But I got invalid command errors in VMD like iso, pt, and esp.
So I tried the second method, loading the files manually in VMD:

I exported surfanalysis.pdb, geometry.pdb, and mapfunc.cub from Multiwfn (from options 2, 5, 13).
I load them in VMD manually, but I have problems:
I can set isovalue to 0.001 or 0.002 in VMD

But the color scale range (e.g., -0.002 to 0.002) resets to 0 unless I use larger values like 0.01

The isosurface appears:

In one color only

Or with overlapping red/blue

Or broken with holes unless isovalue is ≥ 0.01

I tried different grid spacings in Multiwfn (0.2, 0.15, 0.1) — no success. Also tested VMD versions 1.9.1, 1.9.3, and 1.9.4.
Help Needed:
How to fix the color scale reset issue?

How to get a closed transparent red–blue surface at isovalue 0.001?

Is there a custom VMD version with iso, pt, esp commands like in the video?

Any working .tcl script or .vmd template for this setup?

Thanks in advance!

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