Questions tagged [software]

For questions about matter modeling software. Questions can be about usage or recommendations.

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Benchmarking Monte Carlo simulations of polymers

I have written a simulation engine in C++ to run a Monte Carlo simulation of polymers on a lattice. My code basically plants a polymer on a lattice, and performs certain Monte Carlo moves, including ...
5
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What Software is Best to Use for Crystal Surface Calculations?

I have been unable to find software for making surface calculations, so I currently perform surface calculations in LAMMPS by creating crystal structures in python, before rotating and cutting them ...
5
votes
0answers
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How can I add double bonds to Triazine-derivatives for OpenBabel generation of pdbqt files?

The double bonds are initially present at the sdf file but disappear or are misplaced after .pdbqt conversion. I tried all kinds of combinations using renumbering ...
4
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0answers
36 views

Simulate drain current gate voltage for QDFET

I've modeled a QDFET transistor of sorts at an atomic scale, as it's not a standard MOSFET, and was wondering how to do a drain current/gate voltage simulation. I don't really have any idea how to ...
4
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0answers
38 views

Convert PSP8 pseudopotential files to UPF format

Is there a way to convert psp8 pseudopotential files (used for abinit) to UPF format (used for Quantum ESPRESSO)? I noticed there is the upfconv.x utility in ...
3
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0answers
23 views

Discrete Lattice polymer simulations

I am trying to develop phase coexistence curves for generic polymers. Of course, I can use standard Flory theory free energy functionals to do this, but I want to define my nearest neighbor polymer-...