Hi Daniel,
Thanks for your helpful suggestion, this works very well.
Cheers,
Christopher
________________________________
From: Daniel Roe <daniel.r.roe.gmail.com>
Sent: 10 July 2018 17:12:38
To: AMBER Mailing List
Subject: Re: [AMBER] Lipid NMR order parameters
Hi,
Try the 'lipidscd' command, which performs the same calculation but
has a slightly easier-to-use syntax. This command will automatically
identify unique chains for you.
lipidscd out ordertest2.dat
Hope this helps,
-Dan
On Tue, Jul 10, 2018 at 8:53 AM, Christopher Faulkner
<FaulknerC3.cardiff.ac.uk> wrote:
> Dear all,
>
>
> I am trying to calculate the NMR parameters for the sn1 and sn2 chains in my DOPC lipid bilayer. I notice that the sn1 and sn2 chains have the same residue name ":OL". So when I use the lipidorder command in cpptraj:
>
>
> trajin 125DOPC.crd
> lipidorder out ordertest2.dat z \
> ":OL.C12" ":OL.C13" ":OL.C14" ":OL.C15" ":OL.C16" ":OL.C17" ":OL.C18" ":OL.C19" ":OL.C110" ":OL.C111" ":OL.C112" ":OL.C113" ":OL.C114" ":OL.C115" ":OL.C116" ":OL.C117" ":OL.C118"
>
> I get values which I presume are for all of the chains, not just the sn1. Is there a way I can differentiate between the chains?
>
> Any help is much appreciated,
>
> Christopher Faulkner
>
> PhD student
>
> Cardiff University
>
>
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Received on Thu Jul 12 2018 - 00:30:03 PDT
