I want to start working on Reactive forcefield. Which Package will be better to use with reactive forcefield & how to start working?
Anyone can give any preliminery direction to work, Appreciate your help.
Thanks.
But Can gromacs really support reactive force field ? Because I didn't get any relevent information about reactive forcefield in gromacs manuals. Any idea?
If you plan to use Reactive force field make sure you check whether it is useful to use that force field,whether it can deal with your inputs..
What is your area of work? what are you trying to find out? Please explain clearly so that your question can be answered in a way that makes sense. I hope you got my point.
You can use the ReaxFF library of the LAMMPS package (http://lammps.sandia.gov/) or the ReaxFF version within ATK (http://quantumwise.com/). In both cases you need a set of potential parameters for the reactive force field. Standard parameter sets are already included in LAMMPS and in ATK. For better accuracy or special material systems you have to generate your own parameter set which is not trivial. But you can buy specialized or system adapted parameter sets e.g. at http://www.reaxff.com .
http://www.reaxff.com
http://lammps.sandia.gov/
http://quantumwise.com/
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