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Would someone please tell me if OpenMM can do something called Gaussian accelerated molecular dynamics? If yes, is this particularly difficult to set up/do? I am totally new to OpenMM so I'd like to…
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SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized]
95 | double invsqrt3 = 1/invsqrt3;
should be: double invsqrt3 = 1.0/s…
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Is it possible to limit the search by global additive properties such as molecular weight?
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need for v1 in order to have a minimum code for each category of analysis
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```
mean molecular weight depend on temperature and density. After the first
revision of radiative effets is tested, I must add this feature.
```
Original issue reported on code.google.com by `ccos…
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Right now the mongodb pulls probe location, but we want to translate them to easily identifiable intended recording location.
![Image](https://github.com/user-attachments/assets/28fce201-bbac-422…
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I'd like to simulate molecular crystals which have a fairly small unit cell (0.7nm) with PME/LJPME. What is the best way to do that?
* Have the simulation contain just one unit cell but make the …
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@fwmeng88 should we add a tutorial on how to compute the distance between molecular structures/isomers, along the lines of what is done in the project with @rayhe88 and @nick6618 .
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Hello!
I am trying to analyze a database with the package genefu, but I have a problem that I could not solve.
I have prepare a matrix data with the gene expression (ddata) and a matrix with the ann…
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```
mean molecular weight depend on temperature and density. After the first
revision of radiative effets is tested, I must add this feature.
```
Original issue reported on code.google.com by `ccos…