Damstart

转载于 2010-10-07 22:40:00 发布 · 55 阅读

CC 4.0 BY-SA版权

原文链接：http://www.cnblogs.com/greencolor/archive/2010/10/07/1845301.html

Given the frequency map computed by damaver and the value of a cut-off volume, damstart generates a modification of the damaver model with fixed core for further use in DAMMIN as an initial approximation. The core indices of high occupancy atoms with fair number of contacts are set to 1 so that their phases will not change in a DAMMIN run. The program writes this model to the file damstart.pdb. The core volume is selected to be close to the cut-off volume (one half of expected excluded volume of the particle). This value is either read from the input file (default file name is damaver.pdb, see damaver) or prompted interactively. If the information on the expected particle volume is missing in the input pdb file then the cuf-off value is taken to be one quarter of the volume of the model.