Dear users,
I need to a bash script for Antechamber. Unfortunately my script doesn't
work correctly. It stops after "tleap -f leaprc.ff99SB" step. Can anyone
help me with this?
myscript:
#!/bin/bash
mol=lig1
antechamber -i $mol.log -fi gout -o $mol.mol2 -fo mol2 -c resp -nc 1 -rn
LIG -at gaff -du n -an n -pf y
parmchk -i $mol.mol2 -o $mol.frcmod -f mol2 -a Y
tleap -f leaprc.ff99SB
source leaprc.gaff
LIG = loadmol2 $mol.mol2
loadamberparams $mol.frcmod
saveamberparm LIG $mol.prmtop $mol.inpcrd
quit
--
Ahmet Yıldırım
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Received on Mon Dec 22 2014 - 07:30:02 PST
