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Does anyone have itp files for oxidized, reduced and semiquinone states of FMN (flavin mononucleotide)?<br>I noticed gromacs is supposed to have rtp files for flavins, not sure how to access that.<br>Thanks<br>Vijaya<br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Tue, 15 May 2012 08:50:35 -0700<br>> From: daviddesancho@gmail.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Re: NVT conserved-energy lysozyme<br>> <br>> Thanks Florian and Mark for your replies.<br>> <br>> I have run the simulation for longer (one order of magnitude longer, i.e. 1<br>> ns) and what I get now is that the 'conserved energy' follows its drift<br>> linearly. Now, of course, we are speaking about 1.2% drift/ns in the value<br>> of the energy, which seems quite substantial.<br>> <br>> http://gromacs.5086.n6.nabble.com/file/n4981453/equil_nvt.png <br>> <br>> Second, I have compiled and run with double precision. Although the value<br>> for the conserved energy is slightly different, the slope of E vs time is<br>> essentially identical.<br>> <br>> --<br>> View this message in context: http://gromacs.5086.n6.nabble.com/NVT-conserved-energy-lysozyme-tp4980918p4981453.html<br>> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.<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/Support/Mailing_Lists/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/Support/Mailing_Lists<br></div> </div></body>
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