MacroModel Reference Manual - ISP

Chapter 4: Operation Codesthe solvent. Information on the free energy of solvation is collected at subsequent MINIcommands. Section 7.3 of the MacroModel User Manual has an example of a LOGP calculationwith a .com file.The solvation models are parametrized for ambient conditions. As the temperature begins todeviate significantly from such conditions the solvation energy estimates and hence the calculatedlog P solv1,solv2 become less reliable.arg1−1LOGP on/offTurn off log P estimation and generate a report.0 Turn on log P estimation.arg2SolventLikearg2ofSOLV, if arg2 is less than 0 then use the default parametrization fromthe .slv file.1, −1 Water (models 2 and 3).5, −5 CHCl 3 (model 3).9, −9 Octanol (model 3).arg5Temperature0.0 Use the current temperature for log P calculations (initially 298.15).> 0.0 Use this temperature for log P calculations.Related DEBG flags: 530 and 531.CHGF — CHarGe FileThis command causes the atomic charges used in a MacroModel energy-related calculation tocome from the input structure file. If CHGF is not used, then standard charges are computedaccording to data in the force field file.arg1Source of charges–1 Turn CHGF off.0 Use atomic charges from input structure file (default).1 Same as −1.42MacroModel 9.7 Reference Manual