# Standard charge sites set - S

# first generate test charges file
if ( -e ./1brsA.tchaS ) then
cp ./1brsA.tchaS ./1brsA.tchaS_prev
\rm 1brsA.tchaS
endif
../bin/ecm_mksites < 1brsA.pdb > 1brsA.tchaS

# expand 
touch expandS.log
../bin/ecm_expand < inp_expandS >> expandS.log
../bin/ecm_regularize >> expandS.log
# generate effective charges at regul level 20

\rm reg_lev
echo '20' > reg_lev
../bin/ecm_mkecharges < reg_lev >> expandS.log
mv matrix matrixS




# Larger set of charges - L

# first generate test charges file
if ( -e ./1brsA.tchaL ) then
cp ./1brsA.tchaL ./1brsA.tchaL_prev
\rm 1brsA.tchaL
endif
../bin/ecm_mksitesL < 1brsA.pdb > 1brsA.tchaL

# expand 
touch expandL.log
../bin/ecm_expand < inp_expandL >> expandL.log
../bin/ecm_regularize >> expandL.log
# generate effective charges at regul level 40
\rm reg_lev
echo '40' > reg_lev
../bin/ecm_mkecharges < reg_lev >> expandL.log
mv matrix matrixL