[gmx-users] course grain model for DNA
Justin A. Lemkul
jalemkul at vt.edu
Wed Nov 26 20:34:09 CET 2008
He, Yang wrote:
> Hi Justin,
> Thank you for your reply. In fact , for this base pair of "Gb2 Cb2 1 0.000194e10 0.00217e4", whatever I do , the final result for this base pair is the same they will always separate from each other. Hence, I doubt whether this is because gromacs did not read my force field file at all.
> I hope to get your further suggestions about that.
What magnitude of values have you tried? Using 0.000194e10 (1.94e7) for epsilon
seems huge, but then, the only CG force field I've ever used is MARTINI (and
only with only a little experience). The magnitudes of sigma and epsilon for
that force field are on the order of e0, e-01, etc.
How are you determining your sigma and epsilon values?
> Thank you .
> From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Justin A. Lemkul [jalemkul at vt.edu]
> Sent: Tuesday, November 25, 2008 3:06 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] course grain model for DNA
> He, Yang wrote:
>> Hi all users,
>> when I am using the gromacs to simulate the course grain model for DNA, it seems that the software doesn't recognize my force field file. I have included all the bond and non-bond parameters in the bon.itp and nb.itp file.
>> During my simulation , I found that the base pair for C-G which first are in the balance distance always repel from each other so I try to increase the value of epsilon to increase the dispersion between this pair but it still did not work and the pair still repelled from each other after the simulation .
>> Then I tried like this " ; Gb2 Cb2 1 0.000194e10 0.00217e4 " in my nb.itp file, I found that the simulation can still be carried on and the simulation result is the same for this base pair.
> Well, that line is commented out (;), so naturally it would have no effect.
>> So ,I got confused about this phenomenon . Can anyone of you give me some suggestions?
>> Thank you in advance.
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> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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