[gmx-users] Direction specific temperature coupling

Ravi Bhadauria leoravs at gmail.com
Sun Jul 29 00:30:22 CEST 2012

Hello all,

I would like to add direction specific temperature coupling to the
nose-hoover thermostat. I am working with version 4.5.5. Basically the
idea would be not to include KE of one or more direction(s) to
calculate the temperature. I have looked at the file
$GMX_HOME/src/mdlib/coupling.c. Can anyone please help me with what
sections of code would need to be modified.

Ravi Bhadauria

More information about the gromacs.org_gmx-users mailing list