On 20/11/2011, at 9:38 AM, JiYuan Liu wrote:
> Hi Ben,
> I have obtained manganese parameters that you can see in the attachment.I want to add manganese information in metalparm.xml and metals.xml.How could I write the value for PotenialWellDepth and hybridization in the metalParm.xml,about the value of bond12,bond13,bond14,bondAngle,bondLength,and bondTorsion I also want to know how to add these value.
If you wish to translate FRCMOD and PREP data into MCPB's XML data, I suggest you look at the documentation for these file formats. They can be found here: http://ambermd.org/formats.html#frcmod (FRCMOD file) and here: http://ambermd.org/doc/prep.html (PREP file). After having a look at those pages, please feel free to ask specific questions about individual entries.
Regards,
Ben
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Received on Tue Nov 22 2011 - 20:30:06 PST
