From tom_halgren@merck.com Mon Jun 1 16:03:53 1998 Message-Id: <199806012003.QAA26291@www.ccl.net> Date: Mon, 01 Jun 1998 16:00:06 -0400 From: "Halgren, Thomas" Subject: Validation suite for MMFF94 now available To: "'Computational Chemistry List'" Dear CCLers, Jan Labanowski has kindly posted on the Computational Chemistry List archives a comprehensive validation suite for MMFF94 that I prepared. The suite contains a README file that defines all other files in the test suite. The most important are: MMFF94_dative.mol2 mol2-format input, using dative bonds for oxysulfur, etc. MMFF94_hypervalent.mol2 mol2 input, using "hypervalent" representations MMFF94.mmd BatchMin/MacroModel dat-format input MMFF94.energies list of BatchMin and Merck-OPTIMOL total energies MMFF94_bmin.log BatchMin output log file MMFF94_opti.log OPTIMOL output file with detailed interaction analyses These input and output files provide data for the test suite, which consists of 753 molecules. There is also a subsidiary file that lists the names of molecules that have alternative dative and hypervalent representations (MMFF94.dative_molecules), and a file that just lists the molecule names and titles (MMFF94.titles). Most of the input data is derived from CSD structures. I wish to thank Steve Salisbury and the Cambridge Crystallographic Data Center for graciously consenting to the use of this data. I also wish to thank Jan Labanowski for his encouragement in the posting of this validation suite and for his role in providing CCL and its archives to the community. My hope is that this data will assist members of the community who have independently implemented MMFF94, or who are in the process of doing so, to validate their efforts (I am aware of four such initiatives, in addition to the BatchMin and CHARMm implementations to which Merck has contributed); it is always difficult to work from published accounts and to be sure you know where you stand. This validation suite should also allow individuals who use an independently developed commercial implementation of MMFF94 to carry out their own validation and to satisfy themselves as to the authenticity of the commercial implementation. Others who are not interested in pursuing MMFF94 per se might view the suite as a source of input data that could be useful in developing and testing other force fields. The MMFF94 validation suite can be accessed at: ftp://www.ccl.net/pub/chemistry/data/MMFF94 or at: http://www.ccl.net/cca/data/MMFF94 I would be pleased to hear of any uses made of this data. Best regards, Tom Halgren voice: 732-594-7735 fax: 732-594-4224 halgren@merck.com