Hi,
On Fri, Aug 07, 2020 at 12:41:19AM +0800, Ayesha Fatima wrote:
> I created a tleap.in file and wanted to run it but it keeps giving me the
> syntax error or
> -I: Adding /mnt/d/amber/amber18/dat/leap/prep to search path.
> -I: Adding /mnt/d/amber/amber18/dat/leap/lib to search path.
> -I: Adding /mnt/d/amber/amber18/dat/leap/parm to search path.
> -I: Adding /mnt/d/amber/amber18/dat/leap/cmd to search path.
> -s: Ignoring startup file: leaprc
> -f: Source tleap1.in.
>
> Welcome to LEaP!
> Sourcing: ./tleap1.in
>
> /mnt/d/amber/amber18/bin/teLeap: Fatal Error!
> source: Improper number of arguments!
> usage: source <filename>
>
>
> my file has the following entries
> .................
>
> source leaprc.protein.ff14SB
> source leaprc.gaff2
> source leaprc.water.tip3p
> loadamberparams frcmod.ionsjc_tip3p
> set default PBradii mbondi3
> rec=loadpdb rec.pdb
> loadamberparams bras.frcmod
> lig=loadmol2 bras.mol2
> gascomplex= combine {rec lig}
> savepdb gascomplex bras.complex.pdb
> saveamberparm gascomplex bras.gas.complex.prmtop bras.gas.complex.rst7
> saveamberparm rec bras.gas.receptor.prmtop bras.gas.receptor.rst7
>
> ..........................
>
> i used the command
> tleap -f tleap1.in
Your file looks ok and works for me until it gets to the files
i don't have, eg rec.pdb.
Perhaps you have a faulty leaprc file; what happens with:
tleap -s -f tleap1.in
What happens when you run tleap interactively ?
scott
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Received on Thu Aug 06 2020 - 13:30:03 PDT
