[gmx-users] typo for opls_179 (OS) and opls_180 (OS) in ffoplsaanb.itp

Pradip Biswas biswas.pk at gmail.com
Sun Dec 13 17:31:10 CET 2009


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.


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091213/280e23ca/attachment.html>

More information about the gromacs.org_gmx-users mailing list