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Hi,<br><br>PME splits the calculation in a Mesh part and a direct space part,<br>which is normally 1/r minus the mesh part. Note that the mesh part<br>also contributes below the cut-off.<br>If you want something else than 1/r at short range<br>(you always have 1/r beyond the cut-off)<br>than you can just give the short-range potential you want,<br>mdrun takes care that it subtracts the short range<br>contribution of the mesh part.<br><br>Berk<br><br>> Date: Thu, 27 Nov 2008 13:37:36 -0800<br>> From: argyriosk@yahoo.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] PME-user for electrostatics<br>> <br>> hi, <br>> <br>> i want to use a different function than the Coulomb to calculate the electrostatics <br>> <br>> between charged ions. So i am thinking to user the PME-user option for the electrostatics.<br>> <br>> The manual says for the PME-user option"The PME mesh contribution is subtracted from the user table by mdrun".<br>> <br>> what that means? should i have to add the short-range-potential (given by equation-4.33 in the manual)<br>> <br>> in the user table, because that will be subtracted with the mdrun? <br>> <br>> please let me know, and thanks a lot for your help<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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