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Hi,<br><br>Sorry, but I have no clue what you mean with sampling >0<br>and how you would end up with a bimodal distribution.<br><br>You don't mean the box 0, do you?<br>That is irrelevant.<br>What can be a problem is that you pull distance should not be more than half the box length.<br><br>Berk<br><br>> Date: Sun, 15 Nov 2009 12:33:30 -0500<br>> From: chris.neale@utoronto.ca<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] pull code with defined negative relative displacements<br>> <br>> > I only now noticed Justin mail on g_wham.<br>> > You can probably also use pull_geometry=distance and pull_init=1,<br>> > if you starting structure has group1 close to 1 nm below group 0.<br>> <br>> Agreed, although this will not work when the force constant is not <br>> strong enough to inhibit any sampling >0 -- wherein the distribution <br>> about 0 would become bimodal and this is something that I can not allow.<br>> <br>> As far as I can tell, pull_geometry=position, pull_init1<0, and <br>> pull_vec1=0 0 0 is the solution, as per my previous message.<br>> <br>> Thank you,<br>> Chris.<br>> <br>> <br>> <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: Find the right PC for you. <a href='http://windows.microsoft.com/shop' target='_new'>Learn more.</a></body>
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