I stand corrected, there is an unstrip function!
That is fantastic, it will save me a lot of time down the road.
Thank you again Dan and best regards
// Gustaf
> On 30 Aug 2018, at 17:43, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> 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 - 23:30:03 PDT
