AMBER Archive (2008)

Subject: Re: AMBER: question about ptraj

From: rai001_at_student.ucr.edu
Date: Thu Nov 13 2008 - 17:56:49 CST

Thank you very much, Jianyin!

---- Original message ----
>Date: Thu, 13 Nov 2008 16:38:44 -0700
>From: "Jianyin Shao" <jyshao2004_at_gmail.com>
>Subject: Re: AMBER: question about ptraj
>To: amber_at_scripps.edu
>
> Hi Rizi,
>
> I am not sure what you mean for "accessing". If you
> want to access the array after the ptraj
> calculation, an output file is the way to store the
> array so another program can access it. If you want
> to use the array in the ptraj program, currently,
> there is no command to reuse those arrays. Or if you
> want to develop some new commands for ptraj, you may
> want to talk to Dr. Cheatham...
>
> Jianyin Shao
>
> On Wed, Nov 12, 2008 at 11:30 PM,
> <rai001_at_student.ucr.edu> wrote:
>
> Dear Amber Group,
>
> I have a question about ptraj. I use amber2accent
> to do some calculation. When running ptraj, we
> give the input file which has some format like:
>
> "angle name mask1 mask2 imask3 [out filename]"
>
> I was wondering if there is a way that without
> letting files output(with command[out filename])
> we still can access information in the array with
> the name "name" afterwards? I mean after doing the
> ptraj calculation, can I still use the original
> array named "name"? How to access it? I tried a
> long time but it did not work. So I hope you have
> time and can help me.
>
> Thank you very much for your time!
>
> Best,
> Rizi Ai
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