[gmx-users] User Defined Potentials
vytautas1987 at yahoo.com
Tue Apr 25 10:46:43 CEST 2017
Inside GROMACS folder go share/top/ you will find folders for force fileds like gromos53a5.ff/ there are files with water topology like tip3p.itp you can write your own using them as examples.
On Tuesday, April 25, 2017 12:58 AM, Ommair Ishaque <ommair at udel.edu> wrote:
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
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