Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods

ALBERT M. LUND; GABRIEL I. PAGOLA; ANITA M. ORENDT; MARTA B. FERRARO; JULIO C. FACELLI

Cambridge

Workshop; Sixth Blind Test; 2015

p { margin-bottom: 0.25cm; direction: ltr; line-height: 120%; text-align: left; }a:link { color: rgb(5, 99, 193); }We are submitting two set of predictions, the first one, MGAC_CHARMM-QE,uses our previously reported MGAC_CHARMM (Bazterra et al.,2002b,a, Bazterraet al.,2004,Kim   et al.,2009) approach followed by re-optimization and re-ranking of the top 110 structures using Quantum Espresso, QE, (Giannozzi et al.,2009),to choose the 100 best structures; we have applied this procedure toMolecules XXII, XXIII, XIV and XXV. A second approach was used fo Molecule XII using a modified version of our recently published MGAC2-QE approach (Lund et al.,2015).Details of the two methods are given in the following sections.