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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

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

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,