diff --git a/amx/gromacs/common.py b/amx/gromacs/common.py index 3dfa12a..ada5236 100644 --- a/amx/gromacs/common.py +++ b/amx/gromacs/common.py @@ -485,8 +485,14 @@ def solvate_protein(structure,top): #top='solvate-standard', #---trim waters if the protein_water_gap setting is not False water_gap = state.q('protein_water_gap') - if water_gap: trim_waters(structure='solvate-dense',gro='solvate',gap=water_gap,boxvecs=boxvecs) - else: copy_file(state.here+'solvate-dense.gro',state.here+'solvate.gro') + if water_gap: + try: + import scipy + trim_waters(structure='solvate-dense',gro='solvate',gap=water_gap,boxvecs=boxvecs) + except: + status('failed to load scipy so continuing without a water_gap',tag='warning') + copy_file('solvate-dense.gro','solvate.gro') + else: copy_file('solvate-dense.gro','solvate.gro') gmx('make_ndx',structure='solvate',ndx='solvate-water-check',inpipe='q\n', log='make-ndx-solvate-check') with open(state.here+'log-make-ndx-solvate-check','r') as fp: lines = fp.readlines()