[gmx-users] settle constraints for spc water model

Justin A. Lemkul jalemkul at vt.edu
Thu Sep 16 18:53:14 CEST 2010

David Rodríguez wrote:
> Hi all,
> I am in a similar situation like this one:
> http://lists.gromacs.org/pipermail/gmx-users/2010-January/048079.html
> I need two different groups for crystallographic and solvation waters 
> (identical topologies, except for residue), with SPC model and SETTLE 
> algorithm for both. But as expected (see link above), it complaints for 
> having more than one settle (suggests to use 3 normal constraints 
> instead) at EM.
> I was wondering if someone would kindly provide that constraints for SPC 
> (since the referred thread deals with TIP4).

The [settles] directives for both SPC and TIP4P are identical.  The constraints 
in the above-quoted post are what you need.


> Thanks in advance.
> Best regards,
> -- 
> David Rodríguez Díaz, PhD Student
> Fundación Pública Galega de Medicina Xenómica (SERGAS)
> Hospital Clínico Universitario. Edificio de Consultas, Planta -2
> Choupana s/n. E15706 - Santiago de Compostela (A Coruña) SPAIN
> E-mail: david.rodriguez.diaz at usc dot es
> Phone: +34 881813873 / Fax: +34 981528071


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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