Owen, Michael wrote:
Hello,
I have created my own TFE.itp file for a mixed solvent simulation
containing TFE and TIP4P water. To test my TFE file I put one TFE
molecule in a box of solvent and and tried to minimize it using the
following parameters:
define = -DPOSRES
cpp = /lib/cpp
;constraints = all-bonds
integrator = steep
nsteps = 2000
;
; Energy minimizing stuff
;
emtol = 0.05
emstep = 0.01
nstcgsteep = 1000
nstcomm = 1
ns_type = grid
;deltagrid = 2
rlist = 1.4
rcoulomb = 1.4
rvdw = 1.4
Tcoupl = no
Pcoupl = no
gen_vel = no
lincs_iter = 4
That's all fine.
Can you tell me what I can do to solve this problem?
Check your topology. Look at your before-and-after structures.
Mark
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