[gmx-developers] A different MD integrator and temperature conservation

[Andrew AbiMansour]

Hi everyone,

I have been experimenting with modifying the do_md integrator in Gromacs
5.0. If I keep the function do_md intact and only change its name to
do_somethingelse (and update the enum list for the integrators as well,
etc.) and then I specify the integrator in the mdp file to be
'somethingelse'.  This technically works *but* in NVT simulations I
realized that after some time has passed, the temperature of the system is
slowly but steadily increasing. The thermostat is not working properly. Any
ideas why?

Thanks!

*Andrew Abi-Mansour*
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