Tolerance for SHAKE

From: Nicholas M Glykos (glykos_at_mbg.duth.gr)
Date: Sun Oct 18 2009 - 07:58:20 CDT

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Dear All,

It would appear that between different forcefields, MD packages, and their
users, there is quite an impressive variability on the maximum bond-length
error chosen for SHAKE [ranging from 1.0e-5 to 1.0e-8 Angstrom (NAMD's
default)]. I would be grateful for any pointers to relevant literature on
the subject.

Regards,
Nicholas

-- 
          Dr Nicholas M. Glykos, Department of Molecular Biology
     and Genetics, Democritus University of Thrace, University Campus,
  Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620,
    Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/

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