I have a question about Material Studio. Actually I'm a beginner to deal with this software. I would like to use forcite calculation to do my simulation. I have a problem with this calculation. I would like to use COMPASS as a force field but one of my compounds (Boron) can't be found in this force field. Then, I tried to change the force field using Universal Force Field and it works. My questions are:
1. What is the different between using COMPASS and Universal Force Field for MD simulation?
2. If I want to use COMPASS Force Field, it means I have to add the compound (Boron) to the database. How to add the database of this compound? Is there any equation that we have to add?
3. Do you have any suggestions on how to do this simulation? Should I change to another method (GULP or the others)?
A force field is a set of force constants obtained from experimental data.
Usually this set is calculated from the vibrational spectra of a set of chosen molecules so the resulting force field is limited to the same family of molecules.
UFF has ben developped in a different way: see the article of Rappe et al 1992.
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