wangqianqian

If you know how to modify the code, I would greatly appreciate your guidance on how to make the necessary changes!

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...

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...

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...

In my point, maybe cylindrical cell can not be set in the towhee.

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...

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

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.