Knowledge Base

Article ID: 569 - Last Modified:

While attempting to dock a ligand , I keep getting these errors. Is there a solution for this?

%IMPACT-E (die): At line 10
%IMPACT-E: CREATE: Atomtyping failed with current force field.
%IMPACT-I(foldmain): parameter assignment not performed

This error means there is an unsupported atom type in the structure. Some elements and atom types, such as boron or selenium, are not supported in OPLS_2001, which is the default force field used by Glide up to Suite 2010, so compounds containing them are skipped during docking. However, boron is supported by OPLS_2005, which is the default force field as of Suite 2011.

To run Glide jobs with OPLS_2005, you can either

a) set the environment variable SCHRODINGER_MMIM_GLIDE_FF to OPLS_2005 prior to starting your Maestro session (or launching a command line job with a jobname.in input file), or

b) add the following line:

FORCEFIELD OPLS_2005

to the jobname.in file, and run the job from the command line.

This latter option is available starting with Glide 5.5 in Suite 2009. For Glide 5.5, we recommend the jobname.in keyword method of using OPLS_2005, because the environment variable method affects all Glide jobs (Grid Generation and Ligand Docking) while it is set, which might not be desired. OPLS_2005 is the default force field for grid generation as of Suite 2010.

Keywords: error, boron, dock , OPLS_2001, OPLS_2005,Glide, supported, default force field, atomtype, parameter assignment, selenium

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles