Python program to fit multipole moments and polarizabilities.
List of amino acid namings. Names from Charmm, Amber and Gromos should also work.
If the name of an amino acid is longer than four characters, then "C", "N", "c", "n", "A" or "B" cannot be put in front.
Atom type names from these force fields should also be fine.
C"XXX", charged C-terminal amino acid
N"XXX", charged N-terminal amino acid
c"XXX", neutral C-terminal amino acid
n"XXX", neutral N-terminal amino acid
A"XXX", methyl capped C-terminal
B"XXX", methyl capped N-terminal
ALA, Alanine
ARG, Arginine (+1 charge)
ASN, Asparagine
ASP, Aspartic acid (-1 charge)
CYS, Cystine
GLN, Glutamine
GLU, Glutamic acid (-1 charge)
GLY, Glycine
HIS, Histidine (+1 charge), protonated at delta nitrogen and epsilon nitrogen
ILE, Isoleucine
LEU, Leucine
LYS, Lysine (+1 charge)
MET, Methionine
PHE, Phenylalanine
PRO, Proline
SER, Serine
THR, Threonine
TRP, Tryptophan
TYR, Tyrosine
VAL, Valine
ASH, protonated Aspartic acid
CYD, de-protonated Cystine (-1 charge)
CYX, sulfur-bridged Cystine
HID, Histidine, protonated at delta nitrogen
HIE, Histidine, protonated at epsilon nitrogen
GLH, protonated Glutamic acid
LYD, de-protonated Lysine