Ghemical

  • 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.
最新版本: 
2.0
评分: 
3

简介  
提供量子化学计算的外部图形界面。Ghemical本身提供免费的MOPAC7软件包,进行半经验计算。免费的MPQC进行基于Hartree-Fock理论的高级从头计算,但Ghemical不包含MPQC源代码,需要另行下载和编译。Ghemical还包含了OpenBabel软件包,用于各种输入/输出格式的转换。此外,Ghemical DEVELOPMENT版还包含了正在开发和测试中的QM/MM功能。
后一个网页还包含了特殊版本的Ghemical:Ghemical-GMS和工具GTK-Gamess。Ghemical-GMS包含了特殊的菜单,专门用于创建GAMESS输入文件,并可通过GTK-Gamess工具提交和排队等待GAMESS任务。