[gmx-users] GC and Constraints - What to conclude?
Alan Wilter Sousa da Silva
alan at biof.ufrj.br
Wed Mar 27 15:22:13 CET 2002
Hi,
I still have doubts about GC optimisation vs. Constraints (LINCS
etc.).
I am assuming that is *all true* what it's written in GROMACS
Manual when referring to GMX 3.x. I would like to know if my 2 conclusions
are right for a system composed of protein plus water molecules in a box:
(1) Since GC opt. cannot work with Constraints and Freeze groups,
(2) GC opt. over this system can be done but only without any constraints
or fix atoms.
I have some questions over these points but I'd wait first any
commentary.
Many thanks in advance for any attention.
-----------------------
Alan Wilter S. da Silva
-----------------------
Laboratório de Física Biológica
Instituto de Biofísica Carlos Chagas Filho
Universidade do Brasil/UFRJ
Rio de Janeiro, Brasil
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