LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Making data file with a hybrid force-field
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Making data file with a hybrid force-field


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Tue, 12 Dec 2017 13:59:23 -0500

Hi Robert, this can be done with the assistance of other tools, but oftentimes within LAMMPS itself:
http://lammps.sandia.gov/doc/pair_hybrid.html

On Tue, Dec 12, 2017 at 1:27 PM, Robert McAllen <mm229196@...7278...> wrote:
Dear all

I'm going to simulate a system comprised of diverse types of materials, such as crystal, protein, and ions. 

But, I found it really tremendous to make a data file for a huge system based on a hybrid force-field (for example a combination of ClayFF and OPLS).

I already tried topotool in vmd, but, it lacks such general ability.

Is there any proper software or code for this task? 

I'm really curious to understand how others deal with such systems as claimed in the literature !!

Bests




Sent with Mailtrack

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD