Important Notice: Our web hosting provider recently started charging us for additional visits, which was unexpected. In response, we're seeking donations. Depending on the situation, we may explore different monetization options for our Community and Expert Contributors. It's crucial to provide more returns for their expertise and offer more Expert Validated Answers or AI Validated Answers. Learn more about our hosting issue here.

Where do I set the AutoDock 4 force field parameters?

April 26, 2017autodock field force parameters

0

Posted

Where do I set the AutoDock 4 force field parameters?

1 Answer

0

Posted

. The atom types’ names and parameters are specified in a file that can be called anything, but by default is called “AD4_parameters.dat”. You can find a copy of this default file in the source code of AutoGrid and AutoDock. This parameter file can be specified by the “parameter_file” keyword in the GPF and DPF, but if this keyword is not given, then AutoGrid and AutoDock use the default values. So the only time you need to use the “parameter_file” keyword is when you want to change the default values, or to add new atom types.