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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.
Best Regards
JiYuan
-------- åå§é®ä»¶ --------
å件人: Ben Roberts <ben.roberts.geek.nz>
åéæ¶é´: 2011-11-19 01:01
æ¶ä»¶äºº: amber <amber.ambermd.org>
主ãé¢: Re:Re: [AMBER] MCPB settings file
Hi Ji-Yuan,
On 18/11/2011, at 12:59 a.m., JiYuan Liu wrote:
> van der Waals parameters of the Manganese I have obtained by the website
http://www.pharmacy.manchester.ac.uk/bryce/amber,I don't know how to put
these MN2+ parameters into metalparm.xml and metals.xml,how should I solve
this problem,and I will create manganese protein available by MCPB.
Use the existing metal lines in metals.xml and metalParm.xml. Create copies
of those lines, and change those parts of the copies that need to be changed
(e.g., atom names and sigma and epsilon parameters). You should end up with
a modified metals.xml and a modified metalParm.xml.
Ben
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Received on Tue Nov 22 2011 - 07:00:03 PST
