VMD-L Mailing List

From: Will Sheffler (whs_at_brown.edu)
Date: Mon Aug 05 2002 - 03:51:14 CDT

VND list,

This is a NAMD question. Is there a better place to direct NAMD
questions than the VMD list?

I would like to define a callback function for NAMD to use so that I
can get nicer output for analysis. I'm going to be running a series of
a few hundred small sims, and it'd be really helpful to define a
callback proc.

I added the following lines to my namd conf file:

proc cbk { labels values } {
    print labels
}
callback cbk

and the callback command takes the cbk proc, I get an error the first
time NAMD tries to call it with the lists of lables and values:

FATAL ERROR: extra characters after close-brace
    while executing
"cbk {TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL
    TEMP PRESSURE GPRESSURE VOLUME CELL_A CELL_B CELL_C CELL_O
    PERIODIC} {2 1068.69 1..."
Charm++ fatal error:
FATAL ERROR: extra characters after close-brace
    while executing
"cbk {TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL
    TEMP PRESSURE GPRESSURE VOLUME CELL_A CELL_B CELL_C CELL_O
    PERIODIC} {2 1068.69 1..."

Abort (core dumped)

I can't find anything on the net about the NAMD callback command, and
I don't know TCL well enough to make sense of this error in this
situation. Could anybody suggest how I can correctly define a callback
and/or other tcl functions in my namd conf file?

Thanks!

  -Will Sheffler
-------------------
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