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.
http://q4md-forcefieldtools.org/REDServer-Development/
You start from a PDB file for your models.
See
http://q4md-forcefieldtools.org/Tutorial/Mini-HowTo-InputFiles.pdf
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
---
http://q4md-forcefieldtools.org/FyD/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Mar 03 2018 - 23:00:02 PST
