Skip to content

Instantly share code, notes, and snippets.

@hainm

hainm/amber_adaptbx_restraint_amber.sh

Created November 14, 2016 20:03
Show Gist options
  • Save hainm/60a119c6a354e8fae87c3fa0a48d17cd to your computer and use it in GitHub Desktop.
Save hainm/60a119c6a354e8fae87c3fa0a48d17cd to your computer and use it in GitHub Desktop.
Download ZIP
Raw
amber_adaptbx_restraint_amber.sh
root_name=../../../files/vAla3/vAla3
phenix.refine $root_name.pdb\
$root_name.cif\
$root_name.mtz\
topology_file_name=$root_name.prmtop\
coordinate_file_name=$root_name.rst7\
use_amber=True \
wxc_scale=0.025 \
--overwrite \
amber.restraint_wt=1.\
amber.restraintmask='@CA'\
amber.reference_file_name=$root_name.rst7\
refinement.main.number_of_macro_cycles=1
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment