|
|||||||||||||||||||||||||||||||||
AMBER Archive (2009)Subject: [AMBER] help needed for HID
From: s. Bill (s_bill36_at_yahoo.co.uk)
Dear AMBER
I was just testing the generation of partial charges of HID residue
#p HF/6-31G* gfinp gfprint geom=connectivity
then generated the ESP by using:
#p HF/6-31G* SCF=tight gfinp gfprint geom=connectivity pop=MK IOp(6/33=2)
After that I followed RESP method (two steps) usnig resp program
atom amber charge my calculated charge
N -0.4157 -0.320085
CA 0.0188 0.026449
C 0.5973 0.603543
O -0.5679 -0.588240
CB -0.0462 -0.242978
CG -0.0266 -0.044801
CD2 0.1292 0.112621
NE2 -0.5727 -0.568863
CE1 0.2057 0.181391
ND1 -0.3811 -0.246646
H 0.2719 0.227475
HA 0.0881 0.093945
HB2 0.0402 0.110400
HB3 0.0402 0.110400
HD1 0.3649 0.306931
HD2 0.1147 0.109502
HE1 0.1392 0.128956
Sorry, does it make any sence? I know the charge can be changed by
Any explanation please;
thanks in advance;
| |||||||||||||||||||||||||||||||||
|