I've been having some difficulties to study contact angle via molecular dynamics in matrials studio and I don't know exactly where I should be changing setup.
What would be better, Discover or Forcite? How to determine a good size for the system so that I have good results without much computational cost? Which non bonded calculation method to use, timestep etc.
Any help would be great.
Check the relevant literatures and try to follow their settings.
Trial and error experience is necessary.
It depends very much what is the best force field for your system of interest and its availability in the various MD codes included in Materials Studio.
For calculating the contact angle you may adapt the tools available at https://github.com/ydsumith/contact-angle
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