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

Andrew AbiMansour anabiman at umail.iu.edu
Sun Mar 15 04:46:08 CET 2015

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?


*Andrew Abi-Mansour*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20150315/f2a1b25c/attachment.html>

More information about the gromacs.org_gmx-developers mailing list