You can try copy leaprc.ff99SB to the same folder or specify its path. (I just make a guess since you did not give detail information to debug).
Hai
> On Dec 22, 2014, at 10:05 AM, Ahmet yıldırım <ahmedo047.gmail.com> wrote:
>
> 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 - 13:30:02 PST
