[gmx-users] Re: about salt concentration

[Dr. Vitaly Chaban]

>>
>> In most of the papers that compare the results from MD with NMR data the
>> authors use just counter ions to neutralize the system. However, a salt
>> concentration of 0.10-0.15 M would be closer to the buffer solution used in
>> the NMR experiment. Why then people don't use more salt in their
>> simulations? Do they want to avoid ff inaccuracies or to be able to use a
>> shorter cutoff for the short range interactions? I would be very interested
>> to know the reason.
>>
>> thanks,
>> Thomas


I would directly write to people who report NMR data from MD. I think
this is basically to make the simulation as simple as possible. I also
believe the main mission of such simulations is to answer specific
questions, rather than just *repeat* the results from the NMR
experiments.


Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark