006B General Density Fitting

Introduction

As ICM provides easy accurate chemical interpretation that uses an internal coordinate force field, it may benefit to fit biomolecules or ligands to density in ICM than in other software. Input requirement:

• CCP4 map
• ICM molecular objects (biomolecule/ligands)

Major reference pages:

• https://www.molsoft.com/gui/autofit.html
• http://www.molsoft.com/crystallographic_analysis_tools.html

Reminders

Restraints

You may want to restrain on secondary structure prior to any optimization. You can set to include X-ray density and Density correlation directly using

• set terms only "vw,14,hb,el,to,cn,ss,tz,xr,dc"
• xrWeight =1.
• dcWeight =1.