Hello everyone,
I have .car and .mdf files from Material studio. I want to build a LAMMPS data file by using msi2lmp tool. I used two different class I forcefield. Here is what I did:
- I used cvff forcefield but I am getting an error as “unable to find mass for cao” where, cao is the atom type for Ca atoms in octahedral. I compared the atom types for both .car files and cvff.frc files and they do match. But I am getting the error anyhow. The code was:
./msi2lmp * -frc cvff > *.data
- I used clayff forcefield and getting the errors such as “unable to find equivalent type for ob”, “unable to find equivalent type for st”, “Unable to find bond data for st ob”. I went to the relevant section of the .frc files and provided the parameters and compared the .frc files with .car file. But still I am getting the error. The code was:
./msi2lmp * -frc clayff > *.data
Can anyone help me please?
Baig
Hello everyone,
I have .car and .mdf files from Material studio. I want to build a LAMMPS
data file by using msi2lmp tool. I used two different class I forcefield.
Here is what I did:
1. I used cvff forcefield but I am getting an error as "unable to find
mass for cao" where, cao is the atom type for Ca atoms in octahedral. I
compared the atom types for both .car files and cvff.frc files and they do
match. But I am getting the error anyhow. The code was:
./msi2lmp * -frc cvff > *.data
that command line is incorrect in several places. please read the
documentation. also, cvff is a class 2 force field, not class 1. in the
version of cvff bundled with LAMMPS, there is no atom type "cao".
2. I used clayff forcefield and getting the errors such as "unable to find
equivalent type for ob", "unable to find equivalent type for st", "Unable
to find bond data for st ob". I went to the relevant section of the .frc
files and provided the parameters and compared the .frc files with .car
file. But still I am getting the error. The code was:
./msi2lmp * -frc clayff > *.data
same as above, this command line is not in agreement with the description
in the documentation. both should refuse to run at all and exit with an
error "unrecognized option" also, the last time i looked, in clayff there
are only bonds between oxygen and hydrogen.
Can anyone help me please?
please explain how it is possible to use command lines that *cannot* work
at all as that are in gross disagreeing with the documentation.?
axel.