WHAM | multithreaded weighted histogram analysis
kandi X-RAY | WHAM Summary
kandi X-RAY | WHAM Summary
[DOI] Weighted Histogram Analysis Method (WHAM) === This is an fast implementation of the weighted histogram analysis method written in Rust. It allows the calculation of multidimensional free energy profiles from umbrella sampling simulations. For more details on the method, I suggest Roux, B. (1995). The calculation of the potential of mean force using computer simulations, CPC, 91(1), 275-282. Features --- - Fast, especially for small systems - Multithreaded (automatically runs on all available cores) - Multidimensional (any number of collective variables are possible) - Autocorrelation to remove correlated samples - Error analysis via bootstrapping - Unit tested.
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Trending Discussions on WHAM
QUESTION
I have raised the SO Question here and blessed to have an answer from @Scott Boston.
However i am raising another question about an error ValueError: Columns must be same length as key
as i am reading a text file and all the rows/columns are not of same length, i tried googling but did not get an answer as i don't want them to be skipped.
ANSWER
Answered 2020-Oct-06 at 01:06I couldn't figure out a pandas way to extend the columns, but converting the rows to a dictionary made things easier.
QUESTION
Ok so I am new to using render functions and this might be an odd question. Trying to dynamically load steps in a stepper function, right now my code looks like this:
...ANSWER
Answered 2019-Jul-16 at 09:01The render function cannot be used with the template
tag, the template tag will "override" the render function.
Furthermore, the render function cannot be inside the method
keyword but directly in the first level of the script.
In your case your code should be:
QUESTION
I have a set of observables and I'll need to react when the last one has provided a value (whichever that one will be).
My first approach was forkJoin like this.
...ANSWER
Answered 2019-Mar-14 at 13:30Well you describe the right operator:
combineLatest
will not emit an initial value until each observable emits at least one value
So I believe your issue is different, maybe some of your sources emit a null/undefined value?
ref https://www.learnrxjs.io/operators/combination/combinelatest.html
QUESTION
Im new to jquery, was messing around and had some lovely json being read in, updated all going fine.. Until I added a link to download the form to fill in.. and then on clicking it, it does the download but, also says "error: undefined" now, it seems to be because the code to populate the json results hasnt completed, but Im not sure how to avoid that.
...ANSWER
Answered 2019-Mar-04 at 14:48From you code I can see that your code fetches from the URL you have sent the AJAX request.Although, I would advise you to check the response you are getting as error. console.log(xx) because obviously xx does not have an array with key 'responseText'. That us what is undefined.
QUESTION
I have two php files. One is action.php and the other is include.php
I need to echo variable form include.php in my other scripts.
Basically in include.php there are this variables
...ANSWER
Answered 2019-Feb-14 at 11:40You need to set your $web_id
variable before you do your include. Take a look at this example:
QUESTION
I'm developing a simple REST controller using gunicorn and flask.
At each REST call, I execute the following code
...ANSWER
Answered 2019-Jan-23 at 17:18This error means that you are trying to fit into the GPU something bigger than the memory you have available. Maybe you can reduce the number of parameters somewhere in your model in order for it to be lighter?
QUESTION
I am trying to 1st divide up four-letter words based upon the last two letters of the word (suffix) and 2nd count up how many words I have for each of these endings.
I have a list containing 3,164 words called filtered and I have sorted them by their suffixes, which doesn't seem much of a help.
(I want to create a dictionary that takes the suffix as a key and the words as a list but I don't know where to begin!) It would be something like:
OUTPUT:
dic = {'ab': ['Ahab', 'Arab', 'Saab, ...]; 'al': ['Aral', 'Baal', ...]}
and so on. Would that be possible?
...ANSWER
Answered 2018-Dec-19 at 21:26Assuming that suffixes are always two letters long and are case-sensitive, you can iterate through the word list and append each word to the dict of lists with the last two letters of the word as the key:
QUESTION
I would like to select this line from my XML:
...ANSWER
Answered 2018-Dec-17 at 10:55You're using the wrong namespace. Use the namespace for :tns
like so:
QUESTION
The only "solution" I've found is to remove spaces between names in the array, so "bon jovi" becomes "bonjovi", etc. I cannot find any solutions to deal with spaces within the array, aside from displaying the "*". I'm re-checking to see if anyone has solutions to deal with the code dealing successfully with multi-word answers within the array - or if there even is one. Again, any help would be appreciated.
Here is both HTML and JS:
...ANSWER
Answered 2018-Aug-15 at 20:32You can just check if the event's keyCode is in the Array with by checking if its index
in the Array is -1 (not in the Array).
QUESTION
I'm trying to merge two JSON objects which contains arrays:
...ANSWER
Answered 2018-Jul-09 at 15:35If you look at the documentation of jquery extend you can see that you can pass deep
as first argument:
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Install WHAM
Rust is installed and managed by the rustup tool. Rust has a 6-week rapid release process and supports a great number of platforms, so there are many builds of Rust available at any time. Please refer rust-lang.org for more information.
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