fitting the dihedral parameters

Automatic force field optimization. Given a force field and a set of reference data (e.g. energies and forces from QM calculations, experimental measurements), we tune the force field parameters such that it accurately reproduces the reference data.
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qasim pars
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Joined: Sat Apr 20, 2019 2:16 pm

fitting the dihedral parameters

Post by qasim pars » Sat Apr 20, 2019 2:58 pm

Hi,

I have Amber topology parameters of a molecule for Gromacs software and want to generate new dihedral parameters for this molecule using ForceBalance. Firstly, I did 1-D dihedral scan for a molecule using torsiondrive tool and got the qdata.txt file. But I don't know which steps I should follow to fit the dihedral parameters using ForceBalance? Should I use the qdata.txt for that?
Please note that I would use the fitted (new) dihedral parameters with Gromacs.

Hope that you will help me.

Thanks in advance
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Lee-Ping Wang
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Joined: Sun Jun 19, 2011 5:14 pm

Re: fitting the dihedral parameters

Post by Lee-Ping Wang » Sun Apr 21, 2019 8:08 am

Hello Qasim,

If you have the .itp file for simulating your molecule and the qdata.txt file from torsiondrive, then you should be able to get started with fitting your parameters. Please check the examples folder, such as 001_water_tutorial, and re-create the file structure there by placing the files in their appropriate locations.

Thanks,

- Lee-Ping
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qasim pars
Posts: 3
Joined: Sat Apr 20, 2019 2:16 pm

Re: fitting the dihedral parameters

Post by qasim pars » Wed Apr 24, 2019 11:38 am

Hi,

Thanks for your response. My qdata.txt doesn't include "FORCES". I don't know why torsiondrive doesn't write "FORCES" into the ouputput file (qdata.txt). I have asked this on the torsiondrive issue tracker (https://github.com/lpwgroup/torsiondrive/issues/44) but haven't got a reply yet.
My question is: should the qdata.txt include "FORCES" values to use it with ForceBalance?

Thanks,
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