AMBER Archive (2008)

Subject: Re: AMBER: question about ptraj

From: Jianyin Shao (jyshao2004_at_gmail.com)
Date: Thu Nov 13 2008 - 17:38:44 CST

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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