C H -0.033503 N C -0.055983 N H -0.110827 O C 0.014436 -0.022938 O H 0.005156 O N 0.075514 P C -0.062823 P H -0.024009 P N 0.040520 P O 0.046028 S C 0.001348 S H 0.009619 S N 0.144536 S O 0.069200 S P 0.091627 -0.053199 # Parameters for CM3 charges woth DFTB # see: Kalinowski et al., JPC-A, vol.108, pp 2545--2549 (2004) # Note that the S-P parameter here is different from the paper. # The reason is that the published parameter was taken mistakenly # from a different version of the parametrization. Thanks to Dr. # Jaroslaw Kalinowski for the correct parameter. # # Paramters are ordered as: # At1 At2 D C # # Those parameters were actually obtained by # personal communication with the authors: # # Profs. Christopher J. Cramer and Don Truhlar, Minnesota # Dr. Jingzhi Pu, Harvard # # Dr. Bogdan Lesyng and Jaroslaw Kalinowski from Poland # for the correct parameters. #