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Ah, I can advertise my own work again.<br>We have shown that SPC/E is probably the best water model<br>for use with most biomolecular force fields, although TIP4p is not much worse,<br>SPC and TIP3P perform worse, especially at temperatures far from 300 K.<br>http://dx.doi.org/10.1021/jp0641029<br><br>Berk<br><br>> Date: Wed, 17 Dec 2008 23:03:21 +0200<br>> From: vvchaban@gmail.com<br>> To: genesup@gmail.com<br>> CC: gmx-users@gromacs.org<br>> Subject: [gmx-users] Re[2]: What water topology is worth using?<br>> <br>> Hi Dimitry,<br>> <br>> D> field I`m using. Can I use spc with OPLS AA?<br>> I think you can.<br>> <br>> As for me when simulating water I prefer SPC/E but it's only my personal<br>> taste.<br>> <br>> Best,<br>> Vitaly<br>> <br>> <br>> D> Thank you for answering. <br>> D> Nevertheless I believe that each model is based on appropriate force<br>> D> field. As I learned tip3p is based on OPLS AA and this is exactly the<br>> D> field I`m using. Can I use spc with OPLS AA?<br>> D> Thank you<br>> <br>> D> On Wed, 2008-12-17 at 22:49 +0200, Vitaly Chaban wrote:<br>> >> > what solvent topology do you use in your simulations? I`ve always used<br>> >> > spc and had no problems with it. Though recently I`ve heard that tip3p<br>> >> > is better. What do you suggest? What do you use?<br>> >> <br>> >> I think it much depends on what exact properties you calculate. You<br>> >> may calculate something very specific... I can<br>> >> suggest you a lot of water models but I'm sure none of them is much<br>> >> better than another ones. I don't consider that tip3p is the best one.<br>> >> <br>> >> <br>> >> Vitaly<br>> >> <br>> <br>> <br>> <br>> <br>> <br>> ===============================<br>> Vitaly V. Chaban, Ph.D.-student<br>> School of Chemistry<br>> V.N. Karazin Kharkiv National University<br>> Svoboda sq.,4, Kharkiv 61077, Ukraine<br>> email: chaban@univer.kharkov.ua,vvchaban@gmail.com<br>> skype: vvchaban, mob.: +38-097-8259698<br>> <br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.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 />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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