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Results tagged with molecular-dynamics
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user 23270
Molecular dynamics is a method in computational chemistry that is used to study the movement of atoms and molecules.
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LAMMPS: MD simulation of molecules? [closed]
I need to do molecular dynamics simulation of cyclodextrine molecules for a project and I am searching for an open source solution that can be used. I found LAMMPS to be quite well maintained and want …
- 2,804
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Boltzmann Distribution in Molecular Dynamics Simulation?
The Boltzmann distribution is often used to describe the population of energy states at different temperatures, i.e. something like
$$\dfrac{g_i}{g_j} = \mathrm{exp}\left(-(E_i-E_j)\times \frac{1}{k_ …
- 2,804
9
votes
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answer
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How to perform molecular dynamics simulations of charged systems?
The GROMACS official documentation (see here) states that a system with non-zero total charge will yield an error:
System has non-zero total charge
Notifies you that counter-ions may be required for …
- 2,804