Re: [AMBER] Problem related to the analysis of mdcrd

From: Daniel Roe <>
Date: Thu, 4 Oct 2012 08:39:29 -0600

In ptraj you can change the time step but not the initial time I think
(this would be a good feature though). Probably your best bet would be
to concatenate the previous data with this data and use a script to
re-number everything, e.g. something like:

cat oldfile.dat newfile.dat | awk 'BEGIN{x=1;}{ printf("%.2f %f\n",
x++, $2);}' > old_plus_new.dat

(assuming your data is in two columns).


On Thu, Oct 4, 2012 at 12:48 AM, Sindrila Dutta banik
<> wrote:
> Dear all
> I have few mdcrd file. I use ptraj to analysis this. In the script file of ptraj I forgot to write the name of last trajin file.
> Now if I run the ptraj individually for the last mdcrd file the time starts with 0. Is there any option to change the time or I will always start with 0.
> Please let me know.
> Sindrila
> _______________________________________________
> AMBER mailing list

Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Thu Oct 04 2012 - 08:00:04 PDT
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