fast_forward.interactions_to_itp module

fast_forward.interactions_to_itp.itp_writer(molname, block, command_used)[source]

Write an itp for a block with new interactions. All existing interactions will be removed and new ones written in their place

Parameters:

  • molname (str) – molname for block

  • block (Block) – The block for which to write the itp

  • command_used (str) – Command used to run the program