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

Satish Kamath satishs.kamath at gmail.com
Tue Jun 12 17:08:04 CEST 2012

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

View this message in context: http://gromacs.5086.n6.nabble.com/Positive-Potential-Energy-after-equilibration-tp4998327p4998404.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list