[gmx-users] about salt concentration

Thomas Evangelidis tevang3 at gmail.com
Thu Oct 11 18:47:49 CEST 2012

Dear GROMACS users,

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.




Thomas Evangelidis

PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
157 71 Athens

email: tevang at pharm.uoa.gr

          tevang3 at gmail.com

website: https://sites.google.com/site/thomasevangelidishomepage/

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