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Article ID: 1268 - Last Modified:

I need to add parameters to MacroModel. How is this done?

MacroModel contains force fields that provide parameterization for a large number of molecular fragments. However, not all conceivable structures are parameterized, and not all existing parameters have been included in MacroModel. If you find that the particular force field you are using has missing or low-quality parameters, consider using a different force field for the simulation. If no other force field is more acceptable, it may be necessary to add parameters to the present force field. When this need arises, it can be fruitful to search for published supplementary parameters in the literature for the desired force field.

Although additional parameters are currently being developed, in most cases Schrödinger is unable to offer aid in the development of application-specific force field parameters. However, instructions are available for introducing newly acquired or calculated parameters into an existing force field file. For assistance in adding parameters, see the appendix entitled "Force Field File Format" in the MacroModel Reference Manual

When entering parameters into force field files, follow the format of the file exactly. Check that there is enough space between the fields, and note that tab characters cannot be used.

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