Hello,
I am examining the pairwise interaction between two molecular chains using a tabulated pair potential. I have followed the guidelines of how to write the tables. I have used the RSQ as suggested by the manual and I have checked the potential using the pair write command. Every thing works fine if the two chains are parallel to each other. If I rotate one chain with respect to the other -one chain is vertical while the other rotate 45 degrees- the values for the potential energies and forces I get from pair_write command is messed up Although I used the same tables as before. My question does the text file that includes the atoms positions, the bonds, the angles and dihedrals-text file that specific the coordinate of atoms in the model- affect the pair_write command. If so, is there is a way to get past this issue.
Thanks.
Hello,
I am examining the pairwise interaction between two molecular chains using a
tabulated pair potential. I have followed the guidelines of how to write the
tables. I have used the RSQ as suggested by the manual and I have checked
the potential using the pair write command. Every thing works fine if the
two chains are parallel to each other. If I rotate one chain with respect
to the other -one chain is vertical while the other rotate 45 degrees- the
values for the potential energies and forces I get from pair_write command
is messed up Although I used the same tables as before. My question does the
text file that includes the atoms positions, the bonds, the angles and
dihedrals-text file that specific the coordinate of atoms in the model-
affect the pair_write command. If so, is there is a way to get past this
issue.
the pair_write command is *completely* self-contained and *entirely*
independent from the geometry in your system. in fact, you should be
able to use it without any atoms present. it is not clear what you are
doing, and even less so, how you can come to that conclusion.
if you can provide a (small) input that can be used to easily
reproduce the issue you are observing on other machines, it may be
possible to look into it and give some advice. but at the moment, all
that can be said is, this must be cause by something else.
please always mention the OS and exact LAMMPS version you are using,
when reporting problems.
axel.