VMD-L Mailing List

From: ehsan zahedinejad (ehsanzahedinejad_at_gmail.com)
Date: Tue Oct 02 2012 - 11:05:35 CDT

Hi Carolina,
*
*
*When you generate Gaussian input files in "Water Int." of fftk, In
addition to those files for Donor-Accepter files it also*
*generate two input files named "**wat-sp.gau**" and "your molecule**-sp.gau
**". You should run these two files by **Gaussian*
*and use their output log files in Opt.Charge section.*
*
*
*I hope this helps.*
*Ehsan.*

On Tue, Oct 2, 2012 at 6:26 AM, Carolina Penhavel de souza <
carolpenhavel_at_hotmail.com> wrote:

> 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
>