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 Fri Nov 18 2011 - 09:30:02 PST
