On Wed, Sep 20, 2017, Rana Rehan Khalid wrote:
> source leaprc.protein.ff14SB
> source leaprc.gaff
> loadamberparam 1DX.frcmod
> loadoff idx.lib
> complex = loadpdb hbay.pdb
> now I want to add these through tleap but gives error
>
> solvatebox complex TIP3PBOX 10.0
> addions complex Na+ 0
> addions complex Cl- 0
>
> this error comes
>
> solvateBox: Argument #2 is type String must be of type: [unit]
> usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]
You never loaded any water leaprc files, so tleap doesn't know which water
model you want to use. You need to add a command like this:
source leaprc.water.tip3p
at the beginning of your tleap script.
....dac
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Received on Thu Sep 21 2017 - 13:30:03 PDT
