Commit ced0e590 authored by milafternoon's avatar milafternoon
Browse files

changed path to alch.mdp

parent f948b35b

processing.py

+1 −1
Original line number Diff line number Diff line
@@ -56,7 +56,7 @@ def run_gromacs(args): 
    m = traj.mod

    folder_name = '/'.join(m.topname.split('/')[:-1])

    if alch:

        dyn_mdp = '../../alch.mdp'

        dyn_mdp = '../../thermo_diff/alch.mdp'

    os.chdir(folder_name)

    pot_code = '8'  # this is default, will get overridden below

    traj_path = traj.path

td.py

+0 −4
Original line number Diff line number Diff line
@@ -5,14 +5,10 @@ from skimage.filters import gaussian 


from mod import Mod

from processing import *

from traj import *

from top import Top

from weighing_binsorter import Binner

from wham import Wham

from quantity import Quantity



# TODO's (sorted by priority):

# - enable discrete states (binsorter?)

# - test with at least 2 targets

# - calc final combinations of Mods to match target & make plots

# - enable each traj to have different temperature (separate Traj obj, with reference to top, temperature and path)