Hi all,
I am trying to build a solvent box of carbon tetrachloride using following
steps.
1. Generating the ccl4.frcmod and ccl4.prepin file using ccl4.pdb :
antechamber -i ccl4.pdb -fi pdb -o ccl4.prepin -fo prepi -c bcc -j 4 -at
gaff -nc 0
parmchk -i ccl4.prepin -o ccl4.frcmod -f prepi
2. Loading molecule in tleap
>source leaprc.gaff
>CCL4BOX = loadamberparams ccl4.frcmod
>loadamberprep ccl4.prepin
>v = loadpdb target.pdb
> solvatebox v CCL4BOX 12
This is showing me the usage of the command as:
solvateBox: Argument #2 is type String must be of type: [unit]
usage: solvateBox <solute> <solvent> <buffer> [iso] [closeness]
Now here, unlike TIP3PBOX some extra information is required i.e. <buffer>
[iso]
In tleap, >list is also showing me CCL4BOX as a unit.
Is it the right way to generate solvent box? Please suggest.
Thanks and regards,
Pradeep Pant
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Received on Sun Feb 22 2015 - 10:30:03 PST
