Tcl loops in configuration files

From: Streiff, John H. (Streiff.John_at_mayo.edu)
Date: Tue Sep 14 2004 - 10:26:12 CDT

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Is it possible to use a for loop in a namd configuration file to calculate the energy of multiple files? I tried the following configuration file, but after processing the first file it returns the error message Charmrun: error on request socket-- Error on socket recv!.

# NAMD config file

for {set m 0} {$m<=22} {incr m} {
 for {set n 1} {$n<=6} {incr n} {
# molecular system
  structure hsainput/hsa_$n$m.psf

# force field
  paratypecharmm on
  parameters charmpar/par_all27_prot_na.inp
  parameters charmpar/par_halo_charmm.txt
  exclude scaled1-4
  1-4scaling 1.0

# approximations
  switching on
  switchdist 8
  cutoff 12
  pairlistdist 13.5
  margin 0
  stepspercycle 1

# integrator
  timestep 1.0

# output
  outputenergies 10
  outputtiming 100
  binaryoutput no

# molecular system
  coordinates hsainput/hsa_$n$m.pdb

# interaction energy
  pairInteraction on
  pairInteractionFile hsainput/pair.pdb
  pairInteractionCol B
  pairInteractionGroup1 1
  pairInteractionGroup2 2

# output
  outputname hsaoutput/hsa_min_$n$m
  DCDfreq 1

# protocol
  temperature 0
  
# script

  run 0

 }
}

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