Hello,
On Sun, Jan 17, 2010 at 12:07 PM, Jianhui Tian <jianhuitian.gmail.com> wrote:
> Hi all,
>
> I am now trying to do simulations with ions parameters from Chen et al (J.
> Phys. Chem. B 2007, 111, 11884-11887) and ffamber99sb together. After
> generate the prmtop file, I need to identify the Lennard-Jones parameters
> for NaCl and change them accordingly. I have read the prmtop format and
I believe you can do this directly in leap using an frcmod file.
There is no need to create the prmtop and edit it by hand. The only
thing you'll want to make sure is that all units are consistent, but
they should be well-documented for amber.
Good luck!
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Sun Jan 17 2010 - 11:30:02 PST
