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Hi all,
I'm trying to understand how would I load only a subset of features from a NetCDF Amber simulation file.
From the documentation of the [load](http://www.emma-project.org/latest/api/generated…
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I was trying to use image on/off but got 0 hbond with image on
**case 1**
``` bash
parm tz2.ortho.parm7
trajin tz2.ortho.nc
hbond out hb.dat
```
output
``` bash
#Frame HB_00001[UU]
1 …
hainm updated
8 years ago
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- [x] @jchodera: both assaytools and assaytools-dev are named "development snapshot" in their description
- [x] @danielparton one of either `clusterutils` or `cluster-utils` is old and should be remov…
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Suggestion about the API design:
Since the API is what non-developers use it should be easy to understand and give not much space for mistakes. A suggestion is to have a construction like
``` python…
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Let us document some key words for JuliaQuantum projects. Comment below if anything is missing or categorized badly or improper. Features have been implemented should also documented here. Details ca…
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We have two objects, `Simulator` and `Simulation`, which have very similar names and very different purposes. I think that will be terribly confusing for users. In addition, we have a `Calculation` cl…
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First,I provide my info about my project:
1, it is a protein
2, there are 134 amino acids and 2184 atoms in my PDB file
my problem is the following:
```
[root@localhost hil-21-2p2-2-MSM]# SaveStruct…
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This is the weirdest bug I've encountered so far. For my 8^4 Nf=8 tests I wrote two clover-improved versions (mpihmc[7,8]) of the mpihmc[3,4] input files. (they were in the tar.gz sent with my short w…
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When MPI is enabled the eigenvalue computation does not converge. Why is that?