MolDS

  • strict warning: Non-static method view::load() should not be called statically in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/views.module on line 906.
  • strict warning: Declaration of views_handler_argument::init() should be compatible with views_handler::init(&$view, $options) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/handlers/views_handler_argument.inc on line 744.
  • strict warning: Declaration of views_plugin_row::options_validate() should be compatible with views_plugin::options_validate(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
  • strict warning: Declaration of views_plugin_row::options_submit() should be compatible with views_plugin::options_submit(&$form, &$form_state) in /home/vasp/wwwroot/drupal-6.33/sites/all/modules/views/plugins/views_plugin_row.inc on line 134.
作者或出品公司: 
不详
最新版本: 
0.4
评分: 
3

简介  
MolDS是半经验电子结构和分子动力学程序包。
功能  

1. 半经验方法CNDO2,INDO,ZINDO/S,MNDO,AM1,和PM3
2. 用CIS计算激发态
3. AM1和PM3的色散校正(AM1-D和PM3-D)
4. PM3的PDDG校正(PM3/PDDG)
5. 计算类型:单点,结构优化,分子动力学,蒙特卡罗,和聚合物分子动力学
6. 目前参数化的元素有H,C,N,O,S