[gmx-users] spc vs. flex_spc

Berk Hess gmx3 at hotmail.com
Mon Feb 15 10:56:06 CET 2010


flex_spc is not a reliable water model, never use it for MD.
You should only use it when your initial configuration is so bad that energy
minimization with normal, rigid water molecules crashes.
However, the deviations are so small that after a few picoseconds of MD
with normal spc there will be no memory of the flex_spc initial structure.


> Date: Mon, 15 Feb 2010 10:38:40 +0100
> From: sawit02 at student.sdu.dk
> To: gmx-users at gromacs.org
> Subject: [gmx-users] spc vs. flex_spc
> Dear gmx-users,
> I am wondering whether or not there is a good reason to use flex_spc during energy minimisation and spc during production run? I guess one would not use flex_spc during a production run as this would decrease the time step needed quite a lot - but is it a good idea to use during EM as the system easier relaxes?
> I know that strictly this is not a gromacs related issue, but if you could say just 'yes' or 'no', I would very much appreciate it.
> Thank you for all your help and quick answers,
> Sarah
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
New Windows 7: Simplify what you do everyday. Find the right PC for you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100215/c2869270/attachment.html>

More information about the gromacs.org_gmx-users mailing list