一、aminoacids.rtp文件中:
[ ALA ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.03370 3
HA H1 0.08230 4
CB CT -0.18250 5
HB1 HC 0.06030 6
HB2 HC 0.06030 7
HB3 HC 0.06030 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
问题: 原子的部分电荷的单位是什么啊?是库仑还是e?
二、ffnonbonded.itp 文件中:
[ atomtypes ]
; name at.num mass charge ptype sigma epsilon
Br 35 79.90 0.0000 A 3.95559e-01 1.33888e+00 ; Converted from parm99.dat
C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01