力场原子类型
O 15.99940 ; carbonyl oxygen (C=O)
OM 15.99940 ; carboxyl oxygen (CO-)
OA 15.99940 ; hydroxyl, sugar or ester oxygen
OW 15.99940 ; water oxygen
N 14.00670 ; peptide nitrogen (N or NH)
NT 14.00670 ; terminal nitrogen (NH2)
NL 14.00670 ; terminal nitrogen (NH3)
NR 14.00670 ; aromatic nitrogen
NZ 14.00670 ; Arg NH (NH2)
NE 14.00670 ; Arg NE (NH)
C 12.01100 ; bare carbon
CH1 13.01900 ; aliphatic or sugar CH-group
CH2 14.02700 ; aliphatic or sugar CH2-group
CH3 15.03500 ; aliphatic CH3-group
CH4 16.04300 ; methane
CR1 13.01900 ; aromatic CH-group
HC 1.00800 ; hydrogen bound to carbon
H 1.00800 ; hydrogen not bound to carbon
DUM 0.00000 ; dummy atom, no idea what the mass should be. PT3-99
S 32.06000 ; sulfur
CU1+ 63.54600 ; copper (charge 1+)
CU2+ 63.54600 ; copper (charge 2+)
FE 55.84700 ; iron (heme)
ZN2+ 65.37000 ; zinc (charge 2+)
MG2+ 24.30500 ; magnesium (charge 2+)
CA2+ 40.08000 ; calcium (charge 2+)
P 30.97380 ; phosphor
AR 39.94800 ; argon
F 18.99840 ; fluor (non-ionic)
CL 35.45300 ; chlorine (non-ionic)
BR 79.90400 ; bromine (non-ionic)
CMet 15.035 ; CH3-group in methanol (solvent)
OMet 15.9994 ; oxygen in methanol (solvent)
NA+ 22.9898 ; sodium (charge 1+)
CL- 35.45300 ; chlorine (charge 1-)
CChl 12.011 ; carbon in chloroform (solvent)
CLChl 35.453 ; chloride in chloroform (solvent)
HChl 1.008 ; hydrogen in chloroform (solvent)
SDmso 32.06000 ; DMSO Sulphur (solvent)
CDmso 15.03500 ; DMSO Carbon (solvent)
ODmso 15.99940 ; DMSO Oxygen (solvent)
CCl4 12.011 ; carbon in carbontetrachloride (solvent)
CLCl4 35.453 ; chloride in carbontetrachloride (solvent)
SI 28.08 ; silicon
MNH3 0 ; Dummy mass in rigid tetraedrical NH3 group
MW 0 ; Dummy mass in rigid tyrosine rings
IW 0 ; Dummy particle in TIP4P etc.
OWT3 15.99940 ; TIP3P WATER OXYGEN
OWT4 15.99940 ; TIP4P WATER OXYGEN
