Does anyone have itp files for oxidized, reduced and semiquinone states of FMN (flavin mononucleotide)? I noticed gromacs is supposed to have rtp files for flavins, not sure how to access that. Thanks Vijaya
> Date: Tue, 15 May 2012 08:50:35 -0700 > From: [email protected] > To: [email protected] > Subject: [gmx-users] Re: NVT conserved-energy lysozyme > > Thanks Florian and Mark for your replies. > > I have run the simulation for longer (one order of magnitude longer, i.e. 1 > ns) and what I get now is that the 'conserved energy' follows its drift > linearly. Now, of course, we are speaking about 1.2% drift/ns in the value > of the energy, which seems quite substantial. > > http://gromacs.5086.n6.nabble.com/file/n4981453/equil_nvt.png > > Second, I have compiled and run with double precision. Although the value > for the conserved energy is slightly different, the slope of E vs time is > essentially identical. > > -- > View this message in context: > http://gromacs.5086.n6.nabble.com/NVT-conserved-energy-lysozyme-tp4980918p4981453.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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