WHAM | multithreaded weighted histogram analysis

 by   danijoo Rust Version: v1.0.0 License: GPL-3.0

kandi X-RAY | WHAM Summary

kandi X-RAY | WHAM Summary

WHAM is a Rust library. WHAM has no bugs, it has no vulnerabilities, it has a Strong Copyleft License and it has low support. You can download it from GitHub.

[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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            kandi-support Support

              WHAM has a low active ecosystem.
              It has 5 star(s) with 3 fork(s). There are 1 watchers for this library.
              OutlinedDot
              It had no major release in the last 12 months.
              WHAM has no issues reported. There are no pull requests.
              It has a neutral sentiment in the developer community.
              The latest version of WHAM is v1.0.0

            kandi-Quality Quality

              WHAM has no bugs reported.

            kandi-Security Security

              WHAM has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

            kandi-License License

              WHAM is licensed under the GPL-3.0 License. This license is Strong Copyleft.
              Strong Copyleft licenses enforce sharing, and you can use them when creating open source projects.

            kandi-Reuse Reuse

              WHAM releases are available to install and integrate.
              Installation instructions are not available. Examples and code snippets are available.

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            WHAM Key Features

            No Key Features are available at this moment for WHAM.

            WHAM Examples and Code Snippets

            No Code Snippets are available at this moment for WHAM.

            Community Discussions

            QUESTION

            How to resolve pandas length error for rows/columns
            Asked 2020-Oct-06 at 07:19

            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.

            Error ...

            ANSWER

            Answered 2020-Oct-06 at 01:06

            I couldn't figure out a pandas way to extend the columns, but converting the rows to a dictionary made things easier.

            Source https://stackoverflow.com/questions/64213828

            QUESTION

            using a render function inside a computed property with vuetify
            Asked 2019-Jul-16 at 09:01

            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 09:01

            The 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:

            Source https://stackoverflow.com/questions/57053345

            QUESTION

            Combining multiple observables and acting when at least one value is returned in Angular
            Asked 2019-Mar-14 at 23:59

            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 13:30

            Well 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

            Source https://stackoverflow.com/questions/55148336

            QUESTION

            jquery causing errror: undefined when clicking on something that has no code
            Asked 2019-Mar-04 at 15:45

            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 14:48

            From 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.

            Source https://stackoverflow.com/questions/54985146

            QUESTION

            echo variable with variable in included.php
            Asked 2019-Feb-17 at 15:24

            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 11:40

            You need to set your $web_id variable before you do your include. Take a look at this example:

            action.php

            Source https://stackoverflow.com/questions/54689324

            QUESTION

            Running multiple tensorflow sessions subsequently
            Asked 2019-Jan-23 at 18:49

            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 17:18

            This 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?

            Source https://stackoverflow.com/questions/54332316

            QUESTION

            How to count the number of words ending with the same suffix(word ending)?
            Asked 2019-Jan-03 at 01:54

            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 21:26

            Assuming 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:

            Source https://stackoverflow.com/questions/53859264

            QUESTION

            Select nodes/value from XML that uses namespace
            Asked 2018-Dec-17 at 14:24

            I would like to select this line from my XML:

            ...

            ANSWER

            Answered 2018-Dec-17 at 10:55

            You're using the wrong namespace. Use the namespace for :tns like so:

            Source https://stackoverflow.com/questions/53813047

            QUESTION

            JS Hangman - Working with multi-word answers within the array
            Asked 2018-Aug-18 at 16:15

            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 20:32

            You 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).

            Source https://stackoverflow.com/questions/51865972

            QUESTION

            Merge two JSON objects containing arrays using jQuery
            Asked 2018-Jul-09 at 15:53

            I'm trying to merge two JSON objects which contains arrays:

            ...

            ANSWER

            Answered 2018-Jul-09 at 15:35

            If you look at the documentation of jquery extend you can see that you can pass deep as first argument:

            Source https://stackoverflow.com/questions/51248542

            Community Discussions, Code Snippets contain sources that include Stack Exchange Network

            Vulnerabilities

            No vulnerabilities reported

            Install WHAM

            You can download it from GitHub.
            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.

            Support

            For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .
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            CLONE
          • HTTPS

            https://github.com/danijoo/WHAM.git

          • CLI

            gh repo clone danijoo/WHAM

          • sshUrl

            git@github.com:danijoo/WHAM.git

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