VMD-L Mailing List

From: Falgun Shah (fhshah_at_olemiss.edu)
Date: Sat Feb 28 2009 - 17:15:25 CST

Dear VMD user

I am using paratool ( pluging from VMD1.8.6) for the generation of topology
as well as parameter file for my ligand. when i am trying to import hessian
charges from single point calculation, i am getting follwing error: can't
find channel named 0. i have used gaussian 03 for performing single point
energy calculation and input file for guassian job is written with the
paratool. Detailed error is attached in copied here:
an not find channel named "0"
can not find channel named "0"
    while executing
"puts $sock "compute_coordset $dcdfile $elabel""
    (procedure "::NAMDserver::namd_compute_energies" line 5)
    invoked from within
"::NAMDserver::namd_compute_energies $namdserver $dcdfile TOTAL"
    (procedure "::Paratool::Energy::compute_derivatives" line 167)
    invoked from within
"::Paratool::Energy::compute_derivatives $intcoorlist -rebuild"
    (procedure
"::Paratool::Hessian::compute_force_constants_from_inthessian" line 204)
    invoked from within
"::Paratool::Hessian::compute_force_constants_from_inthessian"
    ("SIP" arm line 43)
    invoked from within
"switch $type {
      OPT {
     variable molidopt $newmolid
     # The join in the next line is necessary to make it work on windoze,
too.
     variable molna..."
    (procedure "load_molecule" line 72)
    invoked from within
"load_molecule SIP $file"
    (procedure "::Paratool::opendialog" line 131)
    invoked from within
"::Paratool::opendialog loadsip "[file rootname
${::Paratool::molnamebase}]_sp""
    invoked from within
".paratool.#paratool#menu.#paratool#menu#hessian invoke active"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke active]"
    (procedure "tk::MenuInvoke" line 47)
    invoked from within
"tk::MenuInvoke .paratool.#paratool#menu.#paratool#menu#hessian 1
"
    (command bound to event)
please let me know the possible solution for this error. 

-- 
Falgun H shah
PhD candidate (3rd year)
Department of Medicinal Chemistry
2028, Natural Product Center
University of Mississippi
Ph No: 6629151286(O)
          662 801 5667(M)
email: fhshah_at_olemiss.edu