Re: [AMBER] How to Develop New Amber ForceField For Borons

From: FyD <>
Date: Sun, 04 Mar 2018 07:44:48 +0100


> there is no AMBER force field parameters for boron-carbon
> boron-oxygen and boron-hydrogen bonds. I have made optimization and EPS
> calculations on Gaussian about them, but I do not know how to develop a new
> forcefield parameters. Is there a tutorial on this topic?
> Additonally, How do I calculate RESP loads for elements that do not have
> ForceField?

After this literature search (vdW parameters ?) you could run PyRED at
RED Server Dev.
  You start from a PDB file for your models.

RESP charges are derived and FF parameters are listed (known &
missing). By using the Re_Fit mode you can resubmit a job, and provide
these listed missing FF parameters using a frcmod.user file.

regards, Francois

           F.-Y. Dupradeau

AMBER mailing list
Received on Sat Mar 03 2018 - 23:00:02 PST
Custom Search