Dear Clarkzhy,
Which semiempirical method do you have Calcium parameters for? Do you have
references for these parameters? I assume this is a true atom and not a
"sparkle". If you have the complete set of parameters I can help you add
them to either Amber 9's implicit QM/MM or Divcon.
All the best
Ross
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
clarkzhy
Sent: Tuesday, June 19, 2007 07:23
To: amber.scripps.edu
Subject: AMBER: How to add semi-experience parameter in divcon?
Hello, everyone!
Recently, I need to use QM/MM method in Amber9 to deal with some protein
system with metal. But, there are some missing parameters in the program,
such as Ca2+ ions. Does angone could help me? Mr. David A. Case, would you
please tell me how to add the papameter to the program-divcon?
_____
clarkzhy
2007-06-19
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Received on Wed Jun 20 2007 - 06:07:37 PDT
