search

mostafa-razavi / TranSFF

0 stars 0 forks source link

Fine-tuning and testing TranSFF #13

Closed mostafa-razavi closed 4 years ago

mostafa-razavi commented 4 years ago

Todo:

1) Create par and top files for TransFF0 2) Run GOMC simulations for TranSFF0 force field for all train molecules 3) Run GOMC simulations for TranSFF0 force field for all test molecules 4) Run reference simulations at select ITIC points around TranSFF0 force field 5) Fine-tune TranSFF0 to obtain TransFF1

mostafa-razavi commented 4 years ago

Basis for having different types of CH3 sites

CH3 sites directly attached to C, CH, and CH2 are treated differently because they have a different topological structure. For example, In TraPPE-UA force field, the angles that included these three CH3 site types, i.e. CH3 attached to C, CH, and CH2 have different values of 109.47, 112.00, and 114.00, degrees, respectively. Therefore, each these CH3 site types are treated uniquely.