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
etc.).
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
Germany
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