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

From: Barış Kurt <>
Date: Thu, 8 Mar 2018 16:58:25 +0300

almost all the addresses you provied has been crashed, ( says: We
encountered a power cut the Feb. 12, 2018.
says: not found exc...) especially R.E.D server and web site like a
garbage: everything is too complex and it is not user-friendly software and
webpage. I need a real and serious tool (with a good tutorial) to build a
forcefield. Isn't there another way to generate a forcefield?

Additonally, I looked at gaff2.dat file and I compared some data with
gaussian09 results and I saw force constat units are different. Which
units should I use if I want to write a *.dat file manually?

As I mentioned above this is my PhD thesis, if there is no way to generate
forcefiel please let me know.

2018-03-04 9:44 GMT+03:00 FyD <>:

> Hi,
> > 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.
> See
> 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
> ---
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Received on Thu Mar 08 2018 - 06:00:02 PST
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