On Thu, Jun 25, 2015, Jason Swails wrote:
> The box is defined as 3 lengths and 3 angles. So the syntax *should* be
> something like this:
>
> mypdb = loadpdb mypdb.pdb
> set mypdb box {300.6945 300.2343 300.56442 90 90 90}
Just to avoid any confusion: what you see above is *not* the current syntax in
tleap; this may change in a future revision.
For now, use the "set <unit> box" command in tleap to set the lengths (this
also sets the ifbox flag to indicate the presence of periodic boundary
conditions); then use the "ChBox" routine to change the angles if they are not
all 90.
...dac
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Received on Thu Jun 25 2015 - 07:30:03 PDT
