:18503.2 bar
I guess I should get 1000 g/cm^3
Any other suggestion?
On Tue, Dec 27, 2011 at 6:23 PM, David van der Spoel
sp...@xray.bmc.uu.sewrote:
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
...
perhaps 0.978 is not so bad?
On Wed, Dec 28, 2011 at 9:34 AM, Theodora García theodoraaagar...@gmail.com
wrote:
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
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
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