I solved the problem but let me give an account.
The force was calculated for all snapshots, while
Ptraj cannot read all snapshots.
I used "print" command to show force,
Thus force info. was saved to file by redirection.
There, I forget to blank in the file.
You know, Amber MDcrd format, the file starts
With comment line.
If it does not exist,
Trajectory was not properly read by ptraj.
I will circumvent this problem
By adding blank line in force file.
I am so sorry to confuse you.
Anyway, runmin.F90 works properly...
Yours sincerely,
Ikuo KURISAKI
-----Original Message-----
From: kurisaki [mailto:kurisaki.ncube.human.nagoya-u.ac.jp]
Sent: Sunday, April 14, 2013 3:20 PM
To: 'AMBER Mailing List'
Subject: [AMBER] # of snapshots for force does not match that of mdcrd
Dear Amber developers and users,
I am trying print out force
By using modify "runmin.f90".
The printing force worked but
I found the number of snapshots was
Different between force and mdcrd.
e.g. a MDCRD file with 100 snapshots
gives 99 set of forces.
Why does it occurs?
I am most grateful if you answer this question.
Yours sincerely,
Ikuo KURISAKI
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Received on Sun Apr 14 2013 - 02:00:03 PDT
