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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>The scaling in Gromacs is performed on the prefactor 1/(4 pi eps0 eps),<br>so you do not need to do this in the tables.<br><br>BTW you do not need to copy the table, you can also soft-link it,<br>or give the same file name for both table options.<br></div><br>Berk.<br><br><hr id="stopSpelling">> Date: Fri, 25 Jul 2008 11:19:21 -0700<br>> From: mbx0009@yahoo.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] tabulated potentials and pairs<br>> <br>> <br>> Dear all,<br>> <br>> I simulate a protein in water, and use AMBER03 parameters plus a tabulated <br>> potential for the Coulomb interactions. Next to the table.xvg file that i provide, <br>> mdrun seems to require a second file called tablep.xvg, which is supposed to <br>> contain the corrsponding tabulated pair interactions.<br>> For now I just copied table.xvg to tablep.xvg, and that seems to work, <br>> but I wonder if for the pairs that are defined in my topology file (from<br>> grompp) Coulomb interactions will be scaled automatically, <br>> or whether I have to scale the values in tablep.xvg myself ??<br>> (I understand AMBER03 scales Coulomb 1-4 interactions by a factor 0.8333)<br>> <br>> thanks in advance for any help!<br>> Michael<br>> <br>> <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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