From: Seth Axen (
Date: Sat May 21 2016 - 13:45:08 CDT

I second that these features would be excellent additions. Might I also add
that during all fitting, it would be helpful to be able to manually fit.
For example, while optimizing charges with water interactions, one might
want to use physical intuition for what the charges should be and to
evaluate the impact of those charges on the energy.

On Fri, May 20, 2016 at 8:36 AM Mayne, Christopher G <>

> Claire,
> Thank you for the carefully thought out suggestions—we really appreciate
> them. I’ve replied inline below.
> On May 20, 2016, at 4:29 AM, LOISON CLAIRE <>
> wrote:
> Dear FFTK developpers,
> The FFTK is a great help, thank you for your very nice job !
> Here first small hints on what could be improved for the user in my
> opinion :
> - in the torsion explorer and dihedral fitting :
> adding small arrows to change the order of the QM log files.
> When one loads several at the same time, they are in
> order which are not always the best to investigate afterwards…
> This should be pretty straightforward to do. I will also add this feature
> to the Torsion Optimization tab.
> - in the dihedral results (energy curves).
> Would it be possible to see the results of the
> energy scan before any optimization (total MM energy from the input par) ?
> Would it be possible to save energy curves into text files to compare
> different approaches afterwards ?
> Or alternatively : where are the files stored by FFTK during its working
> process ?
> There are a couple of questions in here.
> 1) ffTK only writes out optimization information for the initial
> optimization. The location of that output s provided in the Input section
> (“Output LOG”). All of the refinement data is stored in temporary files
> that are cleaned up upon finishing the refinement routine; so, there’s
> currently no way to inspect that data.
> 2) I’ve long wanted to address the issue of plotting the MM PES for the
> starting point parameters, which would allow the user to hand tune the
> parameters during the final refinement, rather than relying completely on
> the optimizer (if desired). I think that the best solution is a second
> button just above “Run Refitting/Refinement” that would compute the MM PES
> based on the parameters provided in the box above. You could then compute
> this PES and subsequently run the actual refinement to compare the input
> and final refined output. I think that this would be nice addition that
> addresses your request.
> - would it be possible to add a new function, after the model is done
> (after the dihedral fitting),
> where one could compare the QM and MM energies of abritrary
> conformations (taken for example out of a G09 log file), without
> optimizing ?
> My idea behind this question is to test the model on conformations which
> where not used before during the optimization, or to see the impact of
> parameters which are not considered before, of scans which are not
> the previous dihedral scans. I think for example about NBFIX parameters.
> The idea would be similar to the dihedral optimization, but without the
> optimization procedure. It would also be great to have the option to
> visualize and store several energy data for different par files.
> I think I understand what you’re asking for here, but I don’t see a place
> in the current toolkit where this fits in. This would be a completely new
> feature that would take some time to develop. While I’ll keep it in mind,
> it will have to wait until I finish up some other development work.
> And now questions linked to my difficulties with an optimization of a
> small organic molecule based on CGFF​. I had the impression that my
> difficulty emerge because of intermolecular H-bonds, between several
> close alcools, a bit like in glycerol or sugars. Therefore, I have cut
> the molecule into pieces to get most parameters when this intermolecular
> H-bonds are not present. When I use these parameters for the molecule I
> want, most of the dihedral scans are well reproduced, but their are a few
> isolated points where the MM energies are several kcal/mol lower.
> As far as I understood, these problematic cases appear
> in the presence of intermolecular hydrogen bonds
> with relatively long O...HO distance (2.3Ang) , which
> seem too favorable in the MM model (by several kcal/mol !?).
> I tried to play with the charges, but I was not able to improve.
> I also tried some NBFIX, but this did not improve either.
> Do you have any advise or strategy for that ?
> I have not come across this problem in any of the parametrization that
> I’ve done; however, I know that fellow ffTK developer JC Gumbart and his
> postdoc struggled with this when parametrizing macrolides. You might look
> into their paper in J. Comput. Chem. (
> <>)
> for some ideas or contact them directly.
> - During the MM energy calculation, are the MM configurations
> forced to remain on the QM geometries or are they optimized
> with the dihedral constrained ? If they are optimized, is it possible to
> investigate the
> geometries of the MM dihedral scans to look for MM/QM discrepencies ?
> We constrain any dihedrals that are being fit and perform a MM geometry
> optimization on any remaining degrees of freedom. We don’t currently
> output the optimized MM structures; however, I’ll consider adding a
> checkbox to the Advanced Settings to write this data out, as I see merit in
> what you’re after.
> Thank you for any help ! Best regards,
> Claire
> ​