[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

	I still have doubts about GC optimisation vs. Constraints (LINCS
	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

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

More information about the gromacs.org_gmx-users mailing list