Dear AMBER users,
I am trying to pick up a certain structure from a MD trajectory file to work as
a restart file for the next round refinement calculation. Let's say I have got
200 frames in the trajectory and I want to get the restart file using the
number 134 frame. The following are my input of carnal input file.
FILES_IN
PARM p1 prm.top;
STREAM s1 mdcrd.prod4;
FILES_OUT
COORD c1 temp.rst RST;
DECLARE
OUTPUT
COORD c1 s1 SELECT (134);
END
But the ouput file 'temp.rst.134' does not have the velocity and the box
information. There is only xyz coordinates in it. And it is cannot be used for
the next round of calculation. Could anybody give me some clue how I can get a
correct restart file for a certain frame from the trajectory file? Many thanks
in advance.
Cheers,
Lan
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Received on Thu Nov 10 2005 - 14:53:00 PST
