Hello Jason:
thank you very much for your kind helps.
I generate the system from CHARMM GUI and it contains solvent, ions
and protein for a full MD system, then I import it into tleap to
generate Amber input file. I've obtained the periodic information such as:
CRYST1 59.566 59.566 96.412 90.00 90.00 90.00 P 1 1
I don't find detailed comments for this 'setBox' in the manual or online
tutorial expect helps from tleap:
usage: setBox <unit> vdw|centers [ clearance | <clearance_xyz_list> ]
do you have any idea how should I use this command correctly? Probably
like the following?
setBox 0 0 0 59.566 59.566 96.412
On 05/09/2012 09:41 PM, Jason Swails wrote:
> You can use the "setBox" command in tleap to add periodic box information.
> If you add a solvent box, this should be done automatically.
>
> HTH,
> Jason
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Received on Wed May 09 2012 - 13:00:05 PDT
