I’m a new user of Lammps and I have a few questions:
I’ve been trying to read the coefficients for the morse potential from the data file however I get this “ERROR: All pair coeffs are not set”. For example, if I change the pair style to “morse 10” for the peptide example (and change the kspace style to none), I get this error. Is there something special about secifying the morse coefficients in the data file?
In the Charmm dihedral type, the parameter d is meant to represent the sign, as such it only takes value of 180 or 0. What would be your suggestion if I wanted this value to be any value between -180 and 180 (a sort of shifted dihedral). Any suggestions on where I should change the code to accomplish this? Finally, does the variable “c” (calculated in line 170 of dihedral_charmm.cpp) represent cos(phi)?
It seems that if you try to read the coefficients from the f