GROMACS version: 2021.4-Ubuntu-2021.4-2
GROMACS modification: No
Hi everyone!
Does anyone have information on how the position restraints of atoms affect the calculation of the surface tension of a SAM on a metallic layer?
The case is quite specific, even general information already helps.
Any informative source, formula, explanation…anything helps currently. You can find a lot online, but unfortunately also a lot that does not really help.
When position restrains are used the virial contains the contribution of forces depending on absolute positions. In my experience this has produced meaningless values of surface tension, e.g. one may get negative numbers even for a stable solid-liquid interface.