drugdesign/FMOe

FMO utilities for MOE

FMOE

Installation

1. Clone or download this repository

   git clone https://github.com/drugdesign/FMOe.git $SOME_DIRECTORY
   

   or

   download source code from github release(https://github.com/drugdesign/FMOe/releases/latest)

2. Write the code running loader.svl to $HOME/moefiles/start.svl

   for example:

   local function main []
       run '$FMOE_INSTALL_PATH/loader.svl';
   endfunction
   

   # if you want to set the templates path
   local function main []
       run ['$FMOE_INSTALL_PATH/loader.svl', [templates: '/path/to/your/templates/directory']];
   endfunction
   

Features

Custom Templates for ajf/sh files

FMOe generates ajf/sh files from templates in templates directory.

Variables

• {{{BASENAME}}}
• {{{TOTAL_CHARGE}}}
• {{{NUM_FRAGS}}}
• {{{BASIS_SET}}}
• {{{ABINITMP_FRAGMENT}}}