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Hi,<br><br>flex_spc is not a reliable water model, never use it for MD.<br>You should only use it when your initial configuration is so bad that energy<br>minimization with normal, rigid water molecules crashes.<br>However, the deviations are so small that after a few picoseconds of MD<br>with normal spc there will be no memory of the flex_spc initial structure.<br><br>Berk<br><br>> Date: Mon, 15 Feb 2010 10:38:40 +0100<br>> From: sawit02@student.sdu.dk<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] spc vs. flex_spc<br>> <br>> Dear gmx-users,<br>> <br>> 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?<br>> 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.<br>> <br>> Thank you for all your help and quick answers,<br>> Sarah<br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br> <br /><hr />New Windows 7: Simplify what you do everyday. <a href='http://windows.microsoft.com/shop' target='_new'>Find the right PC for you.</a></body>
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