Hi,
On Thu, Aug 30, 2018 at 10:36 AM Gustaf Olsson <gustaf.olsson.lnu.se> wrote:
>
> I did not consider using cpptraj directly, I’m using a shell script to perform a large series of actions on a large number of input files and using ambmask seemed the easiest way. Though I could write the cpptraj input and call cpptraj -i instead, though that would be a slightly complex input since I suppose you cannot “unstrip”. I have a series of these running:
There is actually a command called 'unstrip' which will undo all
modifications made to a topology that frame (e.g. via strip, closest,
etc). So you could do:
strip !:1
outtraj guestDSA_1_10ns.pdb
unstrip
strip !((:1<:8.0)&!(:1))
outtraj hostDSA_1_10ns_JTR.pdb
and so on. Note that 'outtraj' is like 'trajout' except it occurs
within the flow of actions (as opposed to 'trajout' which always
happens after all actions are finished).
Hope this helps,
-Dan
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Received on Thu Aug 30 2018 - 09:30:03 PDT
