Tolerance for SHAKE

From: Nicholas M Glykos (
Date: Sun Oct 18 2009 - 07:58:20 CDT

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.


          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,

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:23 CST