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


From: Robert McAllen <mm229196@...7278...>
Date: Tue, 12 Dec 2017 22:41:56 +0330

Dear Giacomo

I'm aware of specifying force field styles in lammps. But, I'm seeking tools for generating data file conveniently 
for a diverse system of various force fields!

It takes a long time (if be correct!) to write a data file in notepad!



---------- Forwarded message ----------
From: Robert McAllen <mm229196@...7278...>
Date: Tue, Dec 12, 2017 at 9:57 PM
Subject: Making data file with a hybrid force-field
To: lammps-users@...7...rge.net


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




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