Electrostatics / apbs-pdb2pqr

APBS - software for biomolecular electrostatics and solvation
http://www.poissonboltzmann.org/
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write potentials for nanoparticles in APBS #445

Closed lizutah closed 4 years ago

lizutah commented 8 years ago

a user writes... "I was trying to shape up the surface potential file for a nanoparticle similar to that for a single protein molecule as obtained from APBS solver. The inherent problem is that, whereas nanoparticles are electrically neutral but their surface electrons often gets polarized with the incident electromagnetic field having partial charge separation. So, I have simulated the polarized surface potential map, and obtained the output in coloumnar form as x, y, z and E, a representative data is attached herewith (1.4nmcom.txt). Now I have written down a module (.net format) with OpenDX to convert the data into native .dx format and OpenDX shows the desired charge distribution profile that I was needed on visualization of the .dx file, which is also attached herewith with the .general input file. The problem is that, the .dx file could not be opened with VMD or any other visualizers except OpenDX. "