Force Field Parameter Generation

The atomic charge definition is important in generating the force field parameters for MD simulations. Here, we provide the tool set for fitting three types of atomic charges for a given small molecule. You can upload the small molecule file in pdb/xyz format, draw the molecule, or paste the SMILES in the text box below. Note that deriving the ESP and RESP charges can take 2-10 hours depending on the size of your molecule and the functional and basis sets you selected. Support for a protein in complex with a covalent-bound ligand has be implemented.

Job name

Default is using the uploaded file name or SMILES string as job name. But it is recommended to input a new job name below:

Please pick one of the Input method below

upload or draw

Ligand Charge

Multiplicity

Charge type

RESP

Advanced Options

Perform optimization before calculation?

If checked, the geometry optimization at B3LYP/6-31G level will be performed first before the property calculations

Functional

Hartree-Fock is used by default, you can also specify your preferred functional

Basis

The default basis set is aug-cc-pvtz, you can also specify your favorite basis set here

Cores

By default you can use 8 CPU cores and 16GB memory for a job. Upgrade to subscribed user for using more CPU cores and memory

Mem

By default you can use 8 CPU cores and 16GB memory for a job. Upgrade to subscribed user for using more CPU cores and memory

Submit

Load Example