[gmx-users] GC and Constraints - What to conclude?

Berk Hess gmx3 at hotmail.com
Wed Mar 27 16:38:20 CET 2002


Starting with Gromacs 3.0 conjugate gradient minimization does
support freeze groups, but this had not been updated in the pdf
manual. I updated the manual for the next release.
In Gromacs conjugate gradient can not be used with constraints,
as this has not been implemented. This is not really a restriction,
since the accuracy of conjugate gradient is only required for minimization 
prior to a normal mode analysis, which can not be performed with 
constraints. For most other purposes steepest
descent is efficient enough.


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