VMD-L Mailing List

From: Minh Ho (minhho_at_umass.edu)
Date: Fri Oct 02 2020 - 18:44:37 CDT

Dear Daniel,

VMD-1.9.4 does support both Gaussian and ORCA for QM calculations.

On Fri, Oct 2, 2020 at 7:39 PM Daniel Fellner <dfel694_at_aucklanduni.ac.nz>
wrote:

> Someone can correct me if I'm mistaken, but I believe FFTK requires
> Gaussian for the QM calculations?
>
>
> *Daniel Fellner BSc(Hons)*
> PhD Candidate
> School of Chemical Sciences
> University of Auckland
> Ph +64211605326
>
>
> On Sat, Oct 3, 2020 at 12:31 PM Minh Ho <minhho_at_umass.edu> wrote:
>
>> Hi all,
>>
>> I am new to using FFTK and ORCA to parameterize a small molecule. I am
>> following the screencast FFTK tutorial at:
>> http://www.ks.uiuc.edu/Research/fftk/. I am experiencing some errors at
>> step "charge 2" after calculating water interactions (charge 1). The errors
>> is as follows:
>>
>> atomselect set: 0 data items doesn't match 1 selected atoms.
>> atomselect set: 0 data items doesn't match 1 selected atoms.
>> while executing
>> "$temp set x [lindex [lindex $molCoords $i] 0]"
>> (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 191)
>> 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)
>>
>> I have attached the link to a zip file including all inputs necessary to
>> reach the charge opt. step using FFTK here:
>> https://drive.google.com/file/d/1uOyUriIJN7i1KiXo2Xs9nTPgC6w5ztyV/view?usp=sharing
>>
>> Anyone's help + explanation would be greatly appreciated.
>>
>> Sincerely,
>> Minh
>>
>> P.S. I am using VMD-1.9.4a43 and ORCA 4.0.1.2
>> --
>> *Minh Ho*
>> BS Biochemistry, Class of 2021
>> Department of Biochemistry and Molecular Biology
>> University of Massachusetts Amherst
>>
> 

-- 
*Minh Ho*
BS Biochemistry, Class of 2021
Department of Biochemistry and Molecular Biology
University of Massachusetts Amherst