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Hi,<br><br>I fixed it for 4.0.6 and 4.1.<br><br>Berk<br><br>> Date: Fri, 12 Jun 2009 14:19:32 -0400<br>> From: jalemkul@vt.edu<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Bug/typo in ffG53a5/ffG53a6.rtp<br>> <br>> <br>> <br>> Justin A. Lemkul wrote:<br>> > <br>> > Hi all,<br>> > <br>> > I have noticed that there is a problem with the NH2 directive in <br>> > ffG53a5.rtp and ffG53a5.rtp. The following lines are incorrect:<br>> > <br>> <br>> Edit: that should read "ffG53a5.rtp and ffG53a6.rtp"<br>> <br>> -Justin<br>> <br>> > [ impropers ]<br>> > -C -O N -CA gi_1<br>> > N H H -C gi_1<br>> > <br>> > They refer to the H atoms by type, not name. They should instead read:<br>> > <br>> > [ impropers ]<br>> > -C -O N -CA gi_1<br>> > N H1 H2 -C gi_1<br>> > <br>> > If the user runs pdb2gmx on a structure containing NH2 they will get a <br>> > fatal error:<br>> > <br>> > "Atom H not found in residue 17 while adding improper"<br>> > <br>> > I find that this typo has been present at least since version 3.3, and <br>> > remains in version 4.0.5.<br>> > <br>> > -Justin<br>> > <br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<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 />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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