Thank you very much for your advice... I have tried including dispcorr =
enerpres in my mdp file and the density increased a bit in a timescale of 5
ns but it is still far from the value expected for pure water. These are
the new results:
Statistics over 251 steps [ 0. thru 5000. ps
Hi
I just saw the article Temperature Dependence of TIP3P, SPC, and TIP4P
Water from NPT Monte Carlo Simulations: Seeking Temperatures of Maximum
Density published in Journal of Computational Chemistry, Vol. 19, No. 10,
1179]1186 (1998). It gives 0.985 for SPC at 25 C with different setup...
On 28/12/11, Theodora García theodoraaagar...@gmail.com wrote:
Hi
I just saw the article Temperature Dependence of TIP3P, SPC, and TIP4P Water
from NPT Monte Carlo Simulations: Seeking Temperatures of Maximum Density
published in Journal of Computational Chemistry, Vol. 19, No. 10,
Dear all
I am starting some MD simulations aimed to calculate the volume of a solute
in water as a function of the concentration. First I ran a simulation of a
box with 4124 SPC water molecules (similar number of molecules that will be
later used with my solute) for which I got the following
On 2011-12-27 17:57, Theodora García wrote:
Dear all
I am starting some MD simulations aimed to calculate the volume of a
solute in water as a function of the concentration. First I ran a
simulation of a box with 4124 SPC water molecules (similar number of
molecules that will be later used with
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