#!/bin/bash

# 
# Script to run toxd test case
#

# Set path to include where shelxe is located
export PATH=\
/opt/shelx:\
$PATH

$CCP4/bin/ample.py \
-fasta 3DCY.fasta \
-mtz 3dcy-sf.mtz \
-homologs True \
-gesamt_exe /opt/ccp4-devtools/install/bin/gesamt \
-models .  \
-nproc 8 \

# Add below for running in benchmark mode
#-mustang_exe /opt/MUSTANG_v3.2.2/bin/mustang-3.2.1 \
#-alignment_file testthree.afasta \
#-native_pdb  1DCY.pdb \

#!/bin/bash

# 
# Script to run toxd test case
#

# Set path to include where shelxe is located
export PATH=\
/opt/shelx:\
$PATH

$CCP4/bin/ample.py \
-fasta 3DCY.fasta \
-mtz 3dcy-sf.mtz \
-homologs True \
-models .  \
-nproc 8 \

# Add below for running in benchmark mode
#-mustang_exe /opt/MUSTANG_v3.2.2/bin/mustang-3.2.1 \
#-alignment_file testthree.afasta \
#-native_pdb  1DCY.pdb \

Fix for gesamt in CCP4
Fix for gesamt in CCP4
