#!/bin/csh
#
# [18-IX-2012]
#
#*************************************************************
#
#  Scripts for creating amber input files and libraries
#
#*************************************************************

cd ${PWD}

date


echo "   -. Creating files for glucose: anomer alpha "

cat > leapGLA.in << EOF
source leaprc.GLYCAM_06h
GLA = sequence { ROH 0GA }
check GLA
savePDB GLA glaVAC.pdb
saveOff GLA glaVAC.lib
saveamberparm GLA glaVAC.top glaVAC.crd
quit
EOF


if ( -f  leap.log ) then
  rm -rf leap.log >& /dev/null
endif

tleap -f leapGLA.in >& info_tleap.GLA.txt


echo "   -. Creating files for glucose: anomer beta  "

cat > leapGLB.in << EOF
source leaprc.GLYCAM_06h
GLB = sequence { ROH 0GB }
check GLB
savePDB GLB glbVAC.pdb
saveOff GLB glbVAC.lib
saveamberparm GLB glbVAC.top glbVAC.crd
quit
EOF


if ( -f  leap.log ) then
  rm -rf leap.log >& /dev/null
endif

tleap -f leapGLB.in >& info_tleap.GLB.txt


echo "   -. Work finished"
 
exit 0