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Hi,<br><br>Although optionally having the parameters in the top file<br>might be useful, for mutation studies you don't need this,<br>since you only need to change the atom types,<br>you never have to give the parameters explicitly.<br><br>Berk<br><br>> Date: Fri, 21 Nov 2008 16:10:06 +0800<br>> From: friendli2000@gmail.com<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] OPLSAA parameters<br>> <br>> Thanks Mark.<br>> <br>> Hope the developers can consider to output the parameters into .top file <br>> explicitly. That would be helpful for mutation calculations at least, I <br>> think.<br>> <br>> <br>> <br>> <br>> Mark Abraham wrote:<br>> > friendli wrote:<br>> >> Hi Mark,<br>> >><br>> >> the atom types in .top file is opls_???, but the atom types(or <br>> >> "name") in [bondtypes] in ffoplsaabon.itp file is C, H, CT, C_3, etc.<br>> >><br>> >> So we still need to look up ffoplsaanb.itp to link these two "atom <br>> >> type" (or "name"), right?<br>> ><br>> > OK, whatever... as I said, different force fields have different <br>> > mechanisms.<br>> ><br>> > Mark<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 <br>> > posting!<br>> > Please don't post (un)subscribe requests to the list. Use the www <br>> > 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>> _______________________________________________<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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