David van der Spoel wrote:
Mu Yuguang (Dr) wrote:
Dear All,
When I try to simulate TIP4Pew water box at 298K, and found the density
got from gromacs is relative low (983 g/cm3) than the amber (sander)
version 994 g/cm3. I cannot find the reason. The parameters for the
tip4pew model are identical. When I check some intra-molecular
distances, and seem to find a hint: in gromacs simulation the
intra-molecular atom-atom distance (should be fixed by settle)
fluctuation is quite large!
How can one increase the accuracy of settles in gromacs?
Settle is analytical and there is no tolerance. However you may be
using settle with the SPC parameters (unlikely though). Maybe you
should turn on the Dispersion Correction to the pressure (EnerPres).
That gives a similar density difference.
Thanks, David. It works. With DispCorr=EnerPres, it gives 994.
Regards
Yuguang
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