Li-Ion Conduction Behaviors of Glass-Ceramic Lithium Thiophosphates: Empirical Force Fields and Molecular Dynamics Simulations

2020 ◽  
Vol MA2020-01 (2) ◽  
pp. 313-313
Author(s):  
Byung-Kook Kim ◽  
Ji-Su Kim ◽  
Wo Dum Jung ◽  
Ji-Won Son ◽  
Jong-Ho Lee ◽  
...  
2004 ◽  
Vol 108 (12) ◽  
pp. 3754-3759 ◽  
Author(s):  
Masanobu Nakayama ◽  
Mayumi Kaneko ◽  
Yoshiharu Uchimoto ◽  
Masataka Wakihara ◽  
Katsuyuki Kawamura

2021 ◽  
Author(s):  
Thilo Mast ◽  
Dmitry Lupyan

This tutorial partially copies steps from How to Assign CHARMM Parameters to Desmond-generated System with viparr4 but differs in the parametrization steps. You can use the Schrödinger software suite to prepare systems for molecular dynamics simulations, however, only the OPLS _2005 and OPLS4 force fields can be automatically assigned. This tutorial will show you how to use Desmond with third-party force fields like AMBER, using the Viparr utility from D.E. Shaw Research. You will prepare a protein-ligand complex, generate custom AMBER parameters for the ligand, and use the Viparr utility to convert the generated AMBER parameters into a viparr-formatted template, that can be used for simulations. You can find the input files for this tutorial here:


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