VMD-L Mailing List

From: Carolina Penhavel de souza (carolpenhavel_at_hotmail.com)
Date: Tue Oct 02 2012 - 08:26:12 CDT

Hi.

I'm modeling an molecule in fftk and I don't have the files water-sp.log and molecule-sp.log, required in the "Opt.Charges > Input/Settings > QM Target Data" step. I try to generate this files in the Paratool, where I get the files water_sp.com and molecule-sp.com, and after I run this files on gaussian. However, when I insert this files in fftk, I get this error:

measure bond: must specify exactly two atoms in a list
    while executing
"measure bond "[$temp1 get index] [$temp2 get index]" frame $i"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 154)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
    invoked from within
"::ForceFieldToolKit::gui::coptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.chargeopt.runOpt state !pressed; .fftk_gui.hlf.nb.chargeopt.runOpt in..."
    (command bound to event)

On the tkConsole, the last lines are:

.
.
.
10: SCF = -570.039963 hart = -357466.505972 kcal/mol; rel = -1.2951 kcal/mol
11: SCF = -570.039963 hart = -357466.506028 kcal/mol; rel = -1.2951 kcal/mol
Optimization completed. -- Stationary point found.
Optimization completed. -- Stationary point found.
No mulliken charges found.
Optimization completed. -- Stationary point found.
Optimization completed. -- Stationary point found.
No mulliken charges found.

How can I to proceed? This problem can be the _sp.log file? If so, how can I to obtain this files?

Carolina Penhavel de Souza
Mestranda em Biofísica Molecular
UNESP - São José do Rio Preto