[gmx-users] water model

Erik Marklund erik.marklund at chem.ox.ac.uk
Mon May 9 10:48:07 CEST 2016

Dear Mahdiyeh,

For water molecules the constraints can be solved analytically with SETTLE, so no need to invoke SHAKE. SETTLE is used by default so just simulate as normal and you will have rigid water.

Kind regards,

> On 9 May 2016, at 09:04, mahdiyeh poorsargol <poorsargol.m64 at gmail.com> wrote:
> Dear all
> I am a beginner in gromacs. I want to use water in my system. I choose the
> SPC/E water model in the topol.top file by:
> ; Include water topology
> #include "spce.itp"
> My question is, is rigid water molecule in the SPC/E model or should use
> the SHAKE algorithm for water in order to fix the length of bonds and
> angles?
> I would be more than pleased if someone could guide me.
> Thank You in advance
> -- 
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list