[gmx-users] Density of water, Dispcorr and rmsd

Kavyashree M hmkvsri at gmail.com
Wed Mar 9 12:43:35 CET 2011

Dear users,

    What is the difference between densities predicted by tip4p and spc
I am using tip4p (with OPLSAA forcefield) in the simulation, during position
dynamics, Average water density is around 1015kg-m-3 at 300K which is quite
far from
expt value..

    The Dispersion correction (DIspCorr) is applicable only when we use
vdw_type = cut off?
Any known disadvantage of using vdw_type = switch?

    What could be the possible reasons for getting quite noisy and not
equilibrating RMSD
of backbone  during MD simulations?

Thanking you
With Regards
M. Kavyashree
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