Dear experts,
I am new to molecular dynamics and can run simulations on small Liquid crystal systems using GAFF in GROMCS. I wanted to use the GAFF-LCFF forcefield (Article Optimization of the GAFF Force Field to Describe Liquid Crys...
) but I have no idea how to proceed.My main target was to compare experimentally obtained data with simulation to explain the results and the underlying mechanisms.
Can anyone please help me? Even a small hint or link to tutorials/examples will be very helpful.
with regards
Akhileshwar Prasad
Hello,
In the reference you indicate, the authors show the optimized parameters for Lennard Jones interactions and torsional angles for certain compounds. If you want to use those parameters, you must modify those values in your .itp file or your .top file of your molecule with these new values. In the GROMACS manual the structure of the topology files is better explained:
https://manual.gromacs.org/2024.2/reference-manual/topologies/topology-file-formats.html
https://manual.gromacs.org/2024.2/reference-manual/topologies/force-field-organization.html#changing-force-field-parameters
Good luck!
Thank you Edward Francisco Méndez Otálvaro . I will certainly try this.
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