Embedding one molecule (e.g., a protein) into another one (e.g., a membrane) has to be done carefully in order to avoid any conformational clashes. For the GROMACS world, there is g_membed, but for namd there is no tool that I know of. So here is a TCL script to help […]
Daily archives: January 9, 2014
2 posts
When transferring pen-and-paper calculations into computer code, issues related to floating point precision tend to arise. For my preferred rapid prototyping language, python, this is the case as well. Of course, you can work with the decimal module, but this does not help you out in each and every case. […]