sanni at theochem.uni-frankfurt.de
Tue Feb 24 22:23:29 CET 2009
I ran also a system with NMA+SPC,NMA+SPCE and other models, but the
density was always reasonable (around 1 Kg/L).
I used hereby the version 3.3.1. and all simulations were done in double
precision including the simulations with SW water.
I will also install the newer version 4.x and rerun the simulation with SW
Concerning the mdp file, are the parameters resonable ? (e.g. emtol,
emstep). In the archives different values for emtol (1 KJ mol-1 nm-1 ,
0.1 KJ mol-1 nm-1 ) were suggested..
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