Hi,
I have to do simulations in GROMACS with Vanadium ions (V+3,V+2,VO2+) but
non bonded parameters for vanadium are not present in gromos forcefield. Can
anyone please let me know how can I find parameters for vanadium or if
anyone has found these parameters in literature?
Also I tried to find
Hi,
I wanted to find out site-site potential between two Copper(Cu+2) ions at a
particular distance and fixed geometry. So I constructed a box containing 2
Cu+2 and 2 sulfate ions very far away to make the system charge zero. Then i
froze these atoms and did energy minimization step. But in result
mdp file:
; VARIOUS PREPROCESSING OPTIONS
title=
cpp = /lib/cpp
include =
define = -DPOSRES
; RUN CONTROL PARAMETERS
integrator = l_bfgs
; Start time and timestep in ps
tinit= 0
dt
Actually I just want to find out potential between two Cu2+ ions, but as
gromacs doesn't allow total charge to be a non zero value, I had to add two
sulphate ions. So I kept 2 sulphate ions at a distance more than cutoff
distance from each copper ion as well as from each other.
Regards
Sukriti
--
Hi everyone,
My system contains one copper ion and one water molecule with no solvent. I
considered complete system as one group and freezed the system. But the
coordinates are not getting fixed. Also when i took the same mdp file with 2
copper ions instead of one cu and one water, the system was