[gmx-users] Re: Positive Potential Energy after equilibration

[Satish Kamath]

Dear Sir,

Thank you once again for your reply. I ran the simulation longer. The
potential energy has stabilized to around 9000 and does not show a
decreasing trend. Also the max hydrogen bond distance is around 0.3 nm. The
density of the solid is 1120 kg/m3, couldn't get the density data after its
melting point. The calculated density at 450 K and 1 bar from the simulation
comes to 1200 kg/m3. Well all this could mean that the topology parameters
are not appropriate.


Satish Kamath
IISc Bangalore
India

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