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

From: Ross Walker <>
Date: Sun, 23 Oct 2005 10:02:55 -0700

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 and recompile everything. Without
this QMMM in Amber 8 will NOT work...

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

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Received on Sun Oct 23 2005 - 18:53:00 PDT
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