[gmx-users] itp file for flavins

vijaya subramanian vijaya65 at hotmail.com
Tue May 15 18:03:04 CEST 2012

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.

> Date: Tue, 15 May 2012 08:50:35 -0700
> From: daviddesancho at gmail.com
> To: gmx-users at gromacs.org
> 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.
> -- 
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