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Regarding the traj I/O
#26115 01/03/11 07:32 AM
Joined: Feb 2008
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Ramya Offline OP
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I tried to minimize each frame of the trajectory using traj I/O. But when I tried to write the minimized trajectory, charmm is giving the following error
CHARMM> TRAJ WRITE

***** LEVEL -1 WARNING FROM <WRTTRJ> *****
***** OUTPUT TRAJECTORY NOT SET UP.
******************************************
BOMLEV ( -1) IS REACHED - TERMINATING. WRNLEV IS 5

My input statements are as follows:
read rtf card
read para card
read psf card

OPEN READ UNIT 23 FILE NAME mc1_leu.dcd
OPEN WRITE UNIT 32 FILE NAME mc1_min.dcd
TRAJECTORY NUNIT 23 SKIP 1 nfile 1500 IWRITE 32
traj query unit 23
traj iread 23

SET i 1
LABEL LOOP
traj read 23
MINI conj NSTEP 200 nprint 100
TRAJ WRITE
INCR i BY 1
IF i LT ?NFILE GOTO LOOP
STOP

Can anyone figure out the error in the input?

Thanks in advance for any comments/suggestions.


Ramya.L.
Re: Regarding the traj I/O
Ramya #26116 01/03/11 09:37 AM
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Both read and write should be defined in the same TRAJ statement:

traj query unit 23
traj firstu 23 nunit 1 skip 1 nfile ?nfile iwrite 32
label loop
traj read
.
.
traj write


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Regarding the traj I/O
lennart #26117 01/03/11 10:40 AM
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Ramya Offline OP
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Thank you Lennart. Its working now.


Ramya.L.

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