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Matter Modeling
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fireball.1
  • Member for 4 years, 1 month
  • Last seen more than a month ago
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Research Student in Computer Science and Natural Science. Primarily python programmer with a thing for linux

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Top posts
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question
11
Calculate free energy for a canonical (NVT) ensemble [closed]
Jul 25, 2020
question
11
Recalculate atom positions to account for periodic boundary conditions
Dec 21, 2020
question
11
How to include individual PBC box dimensions in xyz file format compatible with VMD
Dec 28, 2020
question
10
Can I compute the free energy difference in (temporally) nearby micro-states using the Zwanzig equation for Free Energy Perturbation?
Jul 31, 2020
question
8
File type to write bond information
Mar 15, 2021
question
8
What software can perform block analysis on time sequence data?
Oct 1, 2020
question
7
Gromacs generate charges for a .pdb file
Feb 26, 2022
question
7
How to generate a .tpr file from a .pdb or .xyz file in gromacs
Feb 13, 2022
question
7
Collective variable to determine the number of bonds in the shortest Hydrogen bond wire [closed]
Aug 11, 2020
question
7
Does the Hamiltonian of an unbiased simulation change when the simulation moves from a stable basin to another?
Jul 27, 2020
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17
How to use PowerShell alias cd a spec directory?
7
IntelliJ Idea mapstruct java: Internal error in the mapping processor: java.lang.NullPointerException
7
Connection Refused while apt-get update ubuntu 18.04 over proxy
7
Could not run debugger for fortran. Visual Studio Code
7
Add labels and title to a plot made using pandas