Thank you all for the quick replies, Dr. Roitberg, Dr. Cheatham.
(also thanks to Jason, Dr. Dupradeau for all the previous replies)
*******************************
Mohd Farid Ismail
Graduate Student
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
________________________________________
From: Thomas Cheatham III [tec3.utah.edu]
Sent: Tuesday, February 28, 2012 11:54 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Embed Shell Scripting in ptraj script
> I've done a quick search, but couldn't find anything. Is there a way to include shell scripting in ptraj script?
No.
> Is there a way to include scripting like
>
> trajin mytrajectory
> for ( i=1, i<6, i++)
> radial myoutputfile_i 0.1 10 .oxy1,.oxy2,.oxy3 .10i
We will consider adding some type of functionality to do this and/or
wildcards, etc. as I have had issues myself with very large ptraj scripts.
What I do know to get around this is have csh or Perl scripts that create
the ptraj script for me (and run ptraj).
--tec3
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Received on Tue Feb 28 2012 - 10:30:01 PST
