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Article ID: 710 - Last Modified: April 30, 2012

I've noticed that Glide by default uses OPLS_2001 where as LigPrep uses OPLS_2005 or MMFF. I've been using OPLS_2005 for LigPrep. Are the OPLS_2005 parameters carried over and used in Glide? Do you recommend either switching LigPrep to OPLS_2001 or Glide to OPLS_2005 for consistency?

Glide and other force-field-based applications assign new parameters at run time based on the force field used. Parameters from a previous application are not carried over into the next application.

From Suite 2011 on, Glide uses OPLS_2005 for both grid generation and docking. In earlier suites, Glide used OPLS_2001 for docking because the parameters used in Glide were optimized for OPLS_2001. We have found that the enrichment with OPLS_2005 is similar to that obtained with OPLS_2001, so the choice between these two force fields isn't critical. OPLS_2005 is recommended for grid generation because of its better handling of metals, among other things.

You can change the force field used for docking by adding a FORCEFIELD line to the Glide input file — see Article 148 for details.

There shouldn't be any problem using OPLS_2005 for LigPrep or in the Protein Preparation Wizard, and then using OPLS_2001 with Glide. In fact, it's probably best to use OPLS_2005 for LigPrep, since its greater coverage and improved parameterization likely will yield better ligand geometries (Glide doesn't sample bond lengths/angles).

Keywords: force field, OPLS_2001, OPLS_2005, Glide, LigPrep

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