AMBER Archive (2005)

Subject: RE: AMBER: Problem with the QMMM example in AMBER 2004 tutorial

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sun Oct 23 2005 - 12:02:55 CDT


Dear Cenk,

> RESTRAINT = 0.0000

Your restraint energy is zero. This suggests to me you either somehow turned
the cap force off in your input file or you haven't applied the bugfixes
specific to QMMM and solvent caps.

Please make sure you apply the latest bugfix.all from
http://amber.scripps.edu/bugfixes80.html and recompile everything. Without
this QMMM in Amber 8 will NOT work...

All the best
Ross

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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
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