Dear lammps users
recently, I made a box of water/methanol mixture. I useed moltemplate & packmol to make my simulation box datafile. I considered 109 (watre) and 108 (methanol) angles for molecules. But, when I use SHAKE algorithm,methanol’s angle will change to 103. Why this issue occurred? How can I solve this?
I will appreciate if anyone could help me in solving this problem.
My script:
units real
atom_style full
special_bonds lj/coul 0.0 0.0 0.0
pair_style lj/cut/coul/long 10 10
bond_style harmonic
angle_style harmonic
kspace_style pppm 0.0001
Dear lammps users
recently, I made a box of water/methanol mixture. I useed moltemplate &
packmol to make my simulation box datafile. I considered 109 (watre) and
108 (methanol) angles for molecules. But, when I use SHAKE
algorithm,methanol's angle will change to 103. Why this issue occurred? How
can I solve this?
how did you measure the angle difference? and for which frame of your dump
file?
please note that your fix shake input is redundant.
I will appreciate if anyone could help me in solving this problem.
without access to your data file, it is extremely difficult to figure out
what your problem is.
also, you *failed* to mention which version of LAMMPS exactly, you are
using.
if something is not working as expected, you should always try with the
latest patch. have you done that?
there has been a bug in fix shake that was fixed some time last year, that
would affect the angle constraint for methanol.
axel.