AMBER Archive (2007)

Subject: AMBER: a question of ptraj

From: WANG,YING (wangying_at_ufl.edu)
Date: Mon Dec 31 2007 - 13:39:03 CST

Hi, Dear all,
I meet a problem when I use ptraj of amber 9. I only want to
extract some frames from the mdcrd file, but the ptraj extract
every frame out..
Could anybody tell me why? Thanks very much!
I paste my script as below:

#!/bin/bash

ptraj=/apps/amber/9/intel/ptraj
for frame in 0 14 21 58 64 77 97 142 153 186 210 241 256 263 332
358 363 379 393 395 396 399 423 432 466 493 497 516 519 535 549
551 575 587 601 645 651 675 716 726 733 746 766 803 813 817 850
867 879 925 931 940 956 964 967 975 976 979 983 984;
do
        echo $frame
$ptraj prmtop <<EOF
trajin 1b9p_equ.mdcrd $frame $frame
trajout frame.rst restart
EOF

done

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu