AMBER Archive (2009)

Subject: Re: [AMBER] AmberTools 1.2 Installation on Ubuntu 9.10 Karmic Koala

From: Wallace Kunin (kunin_at_marshall.edu)
Date: Wed Nov 11 2009 - 08:17:42 CST

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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