Dear all
I have some questions about CVFF_auto in the CVFF.frc. When I used the MS to perform oligomer system with CVFF potential, it can work and do not have error message. When I used the msi2lmp, several parameters can not be found.
For example:
No bond data : CP-O
C’-O
No angle data: CP-O-CP
C’-O-C’
Then, I find CVFF_auto in the CVFF.frc. I guess that maybe MS used the CVFF_auto parameters. However, I don’t understand some symbol in the cvff_auto, such as *4, *5, *6, *7, s’_. Would you please tell me meaning of these symbols?? Or some reference about that. Thank you for your great help.
Dear all
I have some questions about CVFF_auto in the CVFF.frc. When I used
the MS to perform oligomer system with CVFF potential, it can work and do
not have error message. When I used the msi2lmp, several parameters can not
be found.
please keep in mind two things:
- msi2lmp is a reverse engineered program, using publicly available
data and guesses. most of the force field data in materials studio is
proprietary as is the way how they are applied to a simulation.
- msi2lmp is in essence over 10 years old and hasn't seen many updates
since its inception. practically all recent changes were to add
compatibility with newer LAMMPS versions and to remove bugs.
For example:
No bond data : CP-O
C'-O
No angle data: CP-O-CP
C'-O-C'
Then, I find CVFF_auto in the CVFF.frc. I guess that maybe MS used the
CVFF_auto parameters. However, I don't understand some symbol in the
cvff_auto, such as *4, *5, *6, *7, s'_. Would you please tell me meaning of
these symbols?? Or some reference about that. Thank you for your great help.
for the meaning of entries in the .frc files you have to ask materials
studio support people. i doubt that msi2lmp handles those entries.
there is not a single mention of the string 'auto' in the entire
source code.
axel.