[gmx-users] typo in ffoplsaanb.itp for opls_179 (OS) and opls_180 (OS)
biswas.pk at gmail.com
Thu Dec 17 06:05:43 CET 2009
Thanks for the info.
On Mon, Dec 14, 2009 at 11:33 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> Pradip Biswas wrote:
>> The atomic numbers of the atom types opls_179 (OS) and opls_180 (OS) are
>> typed in as 7 in ffoplsaanb.itp instead of 8. Accordingly, while doing QMMM,
>> these oxygen atoms are being recognized as Nitrogen atoms.
> DvdS fixed this in the git source earlier this week.
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Pradip K Biswas, PhD
Acting Chair, Department of Physics,
Computational Bioscience and Bioengineering Group
Tougaloo College, MS 39174
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