[gmx-users] using salt in MD

[David van der Spoel]

On Thu, 2002-12-05 at 12:15, Dmitry Kovalsky wrote:
> Hi, 
> 
> If one want to simulate under physiological conditions he should use NaCl. 
> salt. What artifacts one can get of using or skipping salt in simulation? 
> How to distinguish between aritfacts and truth?
If you do a systematic study of that you can pulish it in JCP or so.
But maybe first look at these papers:

@Article{Marlow93,
  author =       "G. E. Marlow and J. S. Perkyns and B. M. Pettitt",
  title =        "Salt Effects in Peptide Solutions: Theory and
                 Simulation",
  journal =      BTcr,
  year =         "1993",
  volume =       "93",
  pages =        "2503--2521",
}
@Article{PSmith91a,
  author =       "Paul E. Smith and B. Montgomery Pettitt",
  title =        "Peptides in ionic solutions: {A} comparison of the
                 Ewald and switching function techniques.",
  journal =      BTjcp,
  year =         "1991",
  volume =       "95",
  pages =        "8430--8441",
}
@Article{PSmith91b,
  author =       "Paul E. Smith and B. Montgomery Pettitt",
  title =        "Effects of Salt on the structure and dynamics of the
                 Bis(penicillamine) Enkaphalin Zwitterion: {A}
                 simulation study",
  journal =      BTjacs,
  year =         "1991",
  volume =       "113",
  pages =        "6029--6037",
}


> 
> thanks in advance
> -- 
> Sincerely yours,
> 
> Ph.D. Student Dmitry Kovalsky
> Institute of Molecular Biology & Genetics
> 150 Akad. Zabolotnogo Street,
> Kiev-143, 03143
> UKRAINE
> 
> E-mail: dikov at imbg.org.ua
> Fax:  +380 (44) 266-0759
> Tel.: +380 (44) 266-5589
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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