This is the code from Run.tp in the antechamber test folder.
#!/bin/csh -f
# "The Mulliken charges were generated by mopac in amber10;
# you may get different result if different QM program is applied"
../../../exe/antechamber -i tp.pdb -fi pdb -o tp.mol2 -fo mol2 \
-c bcc >& antechamber.out || goto error
../../../exe/parmchk -i tp.mol2 -f mol2 -o frcmod || goto error
# ../../../exe/tleap -s -f leap.in > leap.out
../../dacdif -r 1.e-3 tp.mol2.save tp.mol2
../../dacdif frcmod.save frcmod
# ../../dacdif -t 2 prmtop.save prmtop
/bin/rm -f ANTE* ATOMTYPE.INF BCCTYPE.INF for* FOR* NEWPDB.PDB PREP.INF \
prmcrd divcon.in divcon.rst divcon.dmx leap.log leap.out
exit(0)
error:
echo " ${0}: Program error"
exit(1)
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Received on Wed Nov 11 2009 - 06:30:08 PST
