Activity for wangqianqian
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wangqianqian posted a comment on discussion Help
If you know how to modify the code, I would greatly appreciate your guidance on how to make the necessary changes!
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Hello, I want to calculate the adsorption of particles in a system with a net charge not equal to zero. However, Ewald summation is only applicable to systems with a net charge of zero, so I’m unsure how to resolve this issue. I have found that it’s possible to add a background correction term to the Ewald summation. Since I am not yet familiar with the Towhee code, I would like your assistance in modifying the relevant parts of the Towhee code to accommodate calculations for charged systems. Thank...
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Hello everyone, I am currently working on calculating the potential of mean force between two particles. Initially, I obtained the radial distribution function and utilized the program rdf2pmfpair to convert it into a potential of mean force. However, I suspect there might be issues with the radial distribution function, leading me to two specific questions: I'm curious to know if Towhee supports the implementation of umbrella sampling. If it does, could you please provide some guidance on how to...
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Hello everyone, I am currently working on calculating the potential of mean force between two particles. Initially, I obtained the radial distribution function and utilized the program rdf2pmfpair to convert it into a potential of mean force. However, I suspect there might be issues with the radial distribution function, leading me to two specific questions: I'm curious to know if Towhee supports the implementation of umbrella sampling. If it does, could you please provide some guidance on how to...
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In my point, maybe cylindrical cell can not be set in the towhee.
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Hi, I saw the following description from the towhee website, "As an alternative to either manually modifying the ForceFields files or creating symbolic links, execute the relocate_examples.pl script in the Examples directory. This script copies all the examples to a directory named test in the towhee root directory, and will simultaneously rewrite all references to /towheebase appropriately. You can then execute examples in the normal fashion from the test directory." I donnot find the relocate_examples.pl...
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Hello, I am honored to recive your patient reply. I made a mistake. I always thought the MPI version could not process multiple jobs, probable beacuse I have been computing the jobs on my own laptop. WangQianqian
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Thanks very much! 1. So, I understand that the MPI version of Towhee which reads from an additional file (towhee_parallel) is not able to be processed by multiple processors, right? 2. In fact, the file(towhee_parallel ) is a batch file, when I use the option towhee -p jobfarm to process the 4 task, this 4 task will not be processed at the same time, but processed one by one? Is there some different from the serial ? While, the parallel programe generally can be processed by multiple processors.
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Hi, 1. using the towhee_parallel to calculate a single task, is it the same as calculating a task serially? 2. using the option mpirun -np 4 towhee -p jobfarm to calculate a single task, why the time is longer than using the option towhee -p jobfarm? Thank you very much!
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using the towhee_parallel to calculate a single task, is it the same as calculating a task serially? using the option mpirun -np 4 towhee -p jobfarm to calculate a single task, why the time is longer than using the option towhee -p jobfarm?
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