Hi, Just noted that the oxygen atom types defined in opls_179 and opls_180 have atomic numbers typed in as 7 in ffoplsaanb.itp instead of 8 (the mass numbers are okay 15.9994 though). Accordingly, while doing QMMM, these oxygen atoms are being recognized as Nitrogen atoms.
Biswas. -- Pradip K Biswas, PhD Acting Chair, Department of Physics, Computational Bioscience and Bioengineering Group Tougaloo College, MS 39174 Ph: 601-977-7788 Fax: 601-977-7898
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