VMD-L Mailing List
From: Falgun Shah (fhshah_at_olemiss.edu)
Date: Sat Feb 28 2009 - 17:15:25 CST
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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
- Next message: bo baker: "Re: delete residues from trajectory"
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