Dear siesta users: Now I want to investigate the adsorbtion of a molecule on the metal surface. I want to investigate which configurations are preferable. So I wonder can the molecular dynamics functionality in siesta can do such task? I.e., first do a molecular dynamics for the adsorbing system, and then from the trajectory find the most frequent configurations. For each configuration, the first princple calculation then can be done to preciously determine the detail.
So two questions: (1) Is the molecular dynamics in siesta suitable for this task? (2)If the answer to the first question is positive, then how to analyze the trajectories to find the most frequent configurations (or the configuration population)? Any hints and suggestions or comments will be welcome. Thanks in advance. Guangping Zhang 2011-09-27 Guangping Zhang 发件人: "Guangping Zhang" <[email protected]> 发送时间: 2011-09-26 20:49 主 题: [SIESTA-L] How to get the population of the configurations in molecular dynamics 收件人: "[email protected]" <[email protected]> Dear siesta users: I wonder to know, when we finish the molecular dynamics in SIESTA, how can we get the configuration population from the trajectory? Any hits will be appreciated. Best wieshes. Guangping 2011-09-26 Guangping Zhang
