[gmx-users] difference in -heavyh and -deuterate

Felipe Merino felipe.merino at mpi-dortmund.mpg.de
Tue Jul 21 08:27:28 CEST 2015


With heavyh you redistribute the mass of the system, making hydrogen 
heavy by taking mass from the attached atom. In that way the total mass 
remains unchanged, but you can use a bigger time step (I think it's 
meant for 4fs).


On 21/07/15 07:28, Sana Saeed wrote:
> what is the main difference between -heavyh and -deuterate. i know the only difference, that is in deuterate the mass is increased by 2 amu and in -heavyh by 4 factor.

Felipe Merino, Dr. rer. nat.
Max Planck Institute for Molecular Physiology
Department of Structural Biochemistry
Otto-Hahn-Str. 11
44227 Dortmund
Phone: +49 231 133 2306

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