From: KK R (kkres14_at_gmail.com)
Date: Fri Jul 10 2015 - 14:51:23 CDT

Dear VMD users,
I am trying to use bigdcd for wrapping, unwrapping and writeing dcd file
using VMD text mode with the command:

vmd -dispdev text -e Script.tcl

Script.tcl is:

source bigdcd.tcl
package require pbctools
proc nwc { frame } {
global sel nf
for { set i 1 } { $i < $nf } { incr 1 } {
$sel frame $i
$sel [pbc unwrap -first 0] waitfor all
$sel [pbc wrap -centersel "protein" -center com -compound residue -all]
waitfor all
$sel [animate write dcd Wrappeddcd.dcd] waitfor all
}
return
}
mol load psf Mypsf.psf
set sel [atomselect top all]
set nf [molinfo top get numframes]
bigdcd nwc Mydcd.dcd
bigdcd_wait
quit

Running this script in VMD text mode

Info) VMD for LINUXAMD64, version 1.9.1 (February 1, 2012)
Info) http://www.ks.uiuc.edu/Research/vmd/
Info) Email questions and bug reports to vmd_at_ks.uiuc.edu
Info) Please include this reference in published work using VMD:
Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual
Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38.
Info) -------------------------------------------------------------
Info) Multithreading available, 24 CPUs detected.
Info) Free system memory: 28821MB (89%)
Warning) Detected a mismatch between CUDA runtime and GPU driver
Warning) Check to make sure that GPU drivers are up to date.
Info) No CUDA accelerator devices available.
Info) Dynamically loaded 2 plugins in directory:
Info) /usr/local/lib/vmd/plugins/LINUXAMD64/molfile

psfplugin) Detected a Charmm31 PSF file
psfplugin) Detected a Charmm31 PSF EXTEnded file
Info) Using plugin psf for structure file ../Mypsf.psf
Info) Analyzing structure ...
Info) Atoms: 104687
Info) Bonds: 104375
Info) Angles: 94547 Dihedrals: 101453 Impropers: 1401 Cross-terms: 346
Info) Bondtypes: 0 Angletypes: 0 Dihedraltypes: 0 Impropertypes: 0
Info) Residues: 22866
Info) Waters: 22140
Info) Segments: 6
Info) Fragments: 22520 Protein: 1 Nucleic: 0
0
atomselect0
0
dcdplugin) detected standard 32-bit DCD file of native endianness
dcdplugin) CHARMM format DCD file (also NAMD 2.1 and later)
Info) Using plugin dcd for coordinates from file Mydcd.dcd
after#0
vmd >

I am not able to grab loophole(s) in my tcl script. Any suggestion would be
appreciated.

Thanks in advance!

--
Roy