[gmx-users] settle constraints for spc water model
david.rguez.diaz at gmail.com
Thu Sep 16 17:55:10 CEST 2010
I am in a similar situation like this one:
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)
I was wondering if someone would kindly provide that constraints for SPC
(since the referred thread deals with TIP4).
Thanks in advance.
David Rodríguez Díaz, PhD Student
PFIS Grant (ISCIII, MICINN)
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
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