Giters

martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

Use the PELE's default DataLocal path for OPLS

martimunicoy opened this issue · comments

commented

Description

When an Impact template with OPLS parameters is built and the output files are saved following the DataLocal hierarchy, we should take into account that the output path changes. So, there are two possible paths and offpele should choose between them depending on the source of the parameters that are written into the Impact template:

  • OPLS template: DataLocal/Templates/OPLS2005/HeteroAtoms/
  • OFF template: DataLocal/Templates/OFF/Parsley/HeteroAtoms/

Solution

Add two possible output paths and let the Impact template builder choose where to save it depending on the source of the parameters.