VMD-L Mailing List

From: Tim Lo (timlo_at_connect.hku.hk)
Date: Fri Jul 21 2017 - 20:29:08 CDT

Hi,

You should make an extensive search of literature to see if anyone has
already developed the force field parameters for boron. Sometimes, the
molecules simulated by others are already very similar to yours and you
can directly transfer those parameters to your molecules directly. If
not, you may still use the methodology developed by others to develop
your force field parameters for your own needs. In my opinion, the most
difficult step is to develop the LJ parameters.

After a quick search, I have already found a paper which may be suitable
for you: Journal of Molecular Structure (Theochem) 536 (2001) 65-72.

Regards,

Tim

Research Associate

University of Hong Kong

On 17/7/2017 14:16, sesha surya vara prasad reddy karri wrote:
>
> hi all,
>
> Can I develop force field parameters for phenyl boronic acid by using
> force field toolkit (fftk) in VMD. fftk uses cgenff.prm file, in which
> BORON element was not specified. is there any other procedure to
> develop force fields??
>
>