[gmx-users] Two Sodium ions in ATP file
spoel at xray.bmc.uu.se
Fri Feb 14 20:06:51 CET 2003
On Fri, 2003-02-14 at 18:08, Mike Jargas wrote:
> Hi there,
> I am trying to use the new force field for a simulation. I want to put
> Sodium ions in the simulation, but when I look in the ffoplsaa.atp file
> there are two entries for Na+ ions. One is referenced by opls_405 and the
> info on it says JACS 106, 903 (1984)
> The other is referenced by opls_407 and the info says Aqvists cation.
The Aqvist version is usually regarded as better, since the free
energies of solvation are rproduced better. Note that this depends on
use of cut-off etc. Please read the papers and judge for yourself!
> What is the difference between these two entries? Are they meant for
> different types of simulations?
> Thanks a lot!
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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