[gmx-users] User Defined Potentials

[Ommair Ishaque]

Hi,

I am Phd physics phd student at University of Delaware. I am using GROMACS
for calculation of solvation energy of argon or methane in water. But Our
water model has additional interaction terms other than already define in
GROMACS. *Can we add our own interaction terms in GROMACS? If yes how?*

And one of my senior colleagues was telling me in past, GROMACS had no
quaternion algorithm for rigid molecules. It handles rigid molecules using
SHAKE/RATTLE/LINCS. If this is still the case, I am not entirely sure how
we will be able to use it for our water model (CC-5spol) which has at least
25 sites. *If there is now a means of truly propagating the motion of rigid
molecules without SHAKE/RATTLE/LINCS, this will be great.*

I am looking forward for your positive reply. Thanks

Ommair Ishaque