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

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 !!


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