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Hello everyone,
I wasn't sure if I should email someone about this problem, so I decided to post an issue.
I have been working on writing a Parallel Density-fitting Fock builder using this library. …
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I've been thinking about what we need to implement "whole"ing trajectories with PBCs (#814, #490, #787).
Two subsidiary task are
- computing the bond graph (list of all chemical bonds in the system, …
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It would be useful to have an algorithm to compute the (neutron weighted) density of states from S(q,w) in the incoherent approximation (from e.g. Skold and Price, Neutron Scattering, eqn. 1.70 http:/…
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I'm currently working on adding a "trajectory" file that will track changes in which "atomtypes" are saved with information for each of them.
Below are the things we're planning to include now, if y…
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Dear MSMBuilders,
I've been attempting to featurize with phi, psi, and chi2 dihedral angles a set of trajectories, each of the same receptor in slightly different conditions. For example, in one simu…
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The equation for the absorption coefficient in chemical emission has each coefficient multiplied by the density at the voxel, the current state is assume density is 1 and to use only the voxel tempera…
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How do we decide the regularization parameter in the Levenberg-Marquardt optimization algorithm?
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I just ran methane combustion with grimech30. When all reactions are set as irreversible, the output makes sense: heat release and ignition time (about 10e-4 sec) are close to other sources. However, …
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Here are some updates to the PhET research page list.
In "Important features for effective simulation design":
Designing accessible interactive chemistry simulations. Moore, E. B. Spring 2015 ConfC…
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Tracking validation tests and bug reports for GalliumOS support for Braswell models.
Initial testing on CYAN, but please add observations for any Braswell model in comments!
## Current Braswell …