paduagroup / clandp Goto Github PK

The source code about force field on your GitHub use kj/mol for energy, and with “fftool.py” you provide can transform to LAMMPS data format conveniently but with different units, kcal/mol (for units real). The ratio I thought was 1 kcal/mol = 4.184 kj/mol. But the result seems to be 2 * 4.184 kj/mol for bonds coefficients.

Dear Padua group,

In the two papers of yours as shown below, your group is using Lorentz-Berthelot as mixing rule, but in your topology file like ff.itp, you are using Geometric mixing rule. Could you let me know which mixing rule I should use? Thank you so much in advance.

doi:10.1007/s00214-012-1129-7.
10.1021/jp0362133

Best,
Xiaobo

I have adopted the FF for ntf2 (TFSI) from fftool/examples/Trial/il.ff. I am receiving a warning while building the lammps file 'warning: litfsi angle OB-SB-OB 4-2-5 102.57 removed'. Are you aware of the cause for this. It is actually reducing one of the angle types i.e. O-S-O from the data.lmp file and probably due to which pressure fluctuations are high during npt.

The partial charges for tfsi atoms in tfsi.itp in bpytfsi and py14tfsi folder are different. While in ff.itp in both shows a total charge of -1 (which should be the case), in the individual tfsi.itp files, they do not add up to -1. There seems to be a problem with the partial charges.

Agilio, I have some suggestions on how to improve the readability of the name of the FF. It took a few minutes for me to understand what clandp means. I read it as [klandp] and interpreted it as "Clan DP". You can add underscores (cl_and_p), hyphens (cl-and-p), or remove "and" at all (clp). Thank you.