I am new to lammps interface and want to use it to study flexible MOFs. First I tried it to generate lammps input file for a simple system of one ethane molecule in a big box. It generated two files and in the "dihedral coeff" section of data file I found following lines:
Dihedral Coeffs
1 0.066219 1 3 # H_ C_3 C_3 H_
According to my understanding of UFF paper, the 0.5*rotational_barrier value should be 0.5*2.119/9 = 0.1177, where 2.119 is sp3 torsional barrier for C_3 and 9 is the number of torsions present about C_3 C_3 bond. Lammps-interface is giving value of 0.066219, which I guess might be due to over counting of the number of torsions as 16, i.e. 0.5*2.119/16 = 0.066219 but want to confirm from you. Please clear my doubt regarding this, your reply will be very helpful.
Dear Developers,
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I am new to lammps interface and want to use it to study flexible MOFs. First I tried it to generate lammps input file for a simple system of one ethane molecule in a big box. It generated two files and in the "dihedral coeff" section of data file I found following lines:
Dihedral Coeffs
According to my understanding of UFF paper, the
0.5*rotational_barrier value should be0.5*2.119/9 = 0.1177, where 2.119 is sp3 torsional barrier for C_3 and 9 is the number of torsions present about C_3 C_3 bond. Lammps-interface is giving value of 0.066219, which I guess might be due to over counting of the number of torsions as 16, i.e. 0.5*2.119/16 = 0.066219 but want to confirm from you. Please clear my doubt regarding this, your reply will be very helpful.Thanks
Abhishek