[gmx-users] Implementing TraPPE Explicit Hydrogen force field in GROMACS

David Andlinger david.andlinger at tum.de
Wed Sep 14 16:49:54 CEST 2016

Hello everyone
my Name is David and as part of my master thesis I want to calculate 
self-diffusion coefficients for n-alkanes (in the range of roughly 10-25 
C) and aromatic hydrocarbons. (like 2-Ethylnaphthalene, Phenanthracen 

For this I want to use the TraPPE Explicit Hydrogen Forcefield 
(TraPPE-EH) as it is likely to give better results than the United Atom 
Model. The papers published by J.I. Siepmann et al. work on Monte Carlo 
Simulation, however I already saw that the United Atom model from TraPPE 
was adopted to work under GROMACS. Unfortunately, I haven´t found 
anything regarding the EH model.

Does someone know where to get a force field file or has some sort of 
instruction/tutorial on how to implement TraPPE-EH in GROMACS?

Please notice that my major is food technology and I am completely new 
to the field of molecular dynamics, therefore I am grateful for any help.

best regards

David, Master Student

*Chair of process systems engineering*

Gregor-Mendel-Straße 4
85354 Freising


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