On Wed, May 09, 2012, Albert wrote:
> 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?
You want "set", not "setBox", something like:
set <unit> box { 59.566 59.566 96.412 }
(You may need to use "setBox <unit> vdw" before this....experiment to see what
is happening).
...good luck....dac
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Received on Wed May 09 2012 - 14:00:03 PDT
