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小白如水

鐵桿木蟲 (小有名氣)

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[求助] 弱問乙烯的C在Gromacs中的原子類型是什么

gromacs中自帶的說明，沒找到合適的。。。。。
H0                1.00800    ; H aliph. bond. to C with 1 electrwd. group (03GLY)
Br             79.90000 ; bromine
C                12.01000 ; sp2 C carbonyl group
CA             12.01000 ; sp2 C pure aromatic (benzene)
CB             12.01000 ; sp2 aromatic C, 5&6 membered ring junction
CC             12.01000 ; sp2 aromatic C, 5 memb. ring HIS
CK             12.01000 ; sp2 C 5 memb.ring in purines
CM             12.01000 ; sp2 C  pyrimidines in pos. 5 & 6
CN             12.01000 ; sp2 C aromatic 5&6 memb.ring junct.(TRP)
CQ             12.01000 ; sp2 C in 5 mem.ring of purines between 2 N
CR             12.01000 ; sp2 arom as CQ but in HIS
CT             12.01000 ; sp3 aliphatic C
CV             12.01000 ; sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)
CW             12.01000 ; sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)
C*             12.01000 ; sp2 arom. 5 memb.ring w/1 subst. (TRP)
C0             40.08000 ; calcium
F                19.00000 ; fluorine
H                1.00800 ; H bonded to nitrogen atoms
HC                1.00800 ; H aliph. bond. to C without electrwd.group
H1                1.00800 ; H aliph. bond. to C with 1 electrwd. group
H2                1.00800 ; H aliph. bond. to C with 2 electrwd.groups
H3                1.00800 ; H aliph. bond. to C with 3 eletrwd.groups
HA                1.00800 ; H arom. bond. to C without elctrwd. groups
H4                1.00800 ; H arom. bond. to C with 1 electrwd. group
H5                1.00800 ; H arom. bond. to C with 2 electrwd. groups
HO                1.00800 ; hydroxyl group
HS                1.00800 ; hydrogen bonded to sulphur (pol?)
HW                1.00800 ; H in TIP3P water
HP                1.00800 ; H bonded to C next to positively charged gr
I             126.90000 ; iodine  (Applequist)
Cl             35.45000 ; chlorine  (Applequist)
Na             22.99000 ; Na+, ions pol:J.PhysC,11,1541,(1978)
IB             131.00000 ; 'big ion w/ waters' for vacuum (Na+, 6H2O)
MG             24.30500 ; magnesium
N                14.01000 ; sp2 nitrogen in amide groups
NA             14.01000 ; sp2 N in 5 memb.ring w/H atom (HIS)
NB             14.01000 ; sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)
NC             14.01000 ; sp2 N in 6 memb.ring w/LP (ADE,GUA)
N2             14.01000 ; sp2 N in amino groups
N3             14.01000 ; sp3 N for charged amino groups (Lys, etc)
N*             14.01000 ; sp2 N
O                16.00000 ; carbonyl group oxygen
OW             16.00000 ; oxygen in TIP3P water
OH             16.00000 ; oxygen in hydroxyl group
OS             16.00000 ; ether and ester oxygen
O2             16.00000 ; carboxyl and phosphate group oxygen
P                30.97000 ; phosphate,pol:JACS,112,8543,90,K.J.Miller
S                32.06000 ; S in disulfide linkage,pol:JPC,102,2399,98
SH             32.06000 ; S in cystine
CU             63.55000 ; copper
FE             55.00000 ; iron
K                39.10000 ; potassium
Rb             85.47000 ; rubidium
Cs             132.90000 ; cesium
OW_spc          15.99940    ; SPC Water OW
HW_spc          1.00800    ; SPC Water HW
Li                6.94000    ; lithium, ions pol:J.PhysC,11,1541,(1978)
Zn             65.40000    ; Zn2+
HW_tip4pew       1.00800    ; tip4pEW HW
OW_tip4pew       16.00000    ; tip4pEW OW
HW_tip4p          1.00800    ; tip4p HW
OW_tip4p       16.00000    ; tip4p OW
HW_tip5p          1.00800    ; tip5p HW
OW_tip5p       16.00000    ; tip5p OW
MW                0.00000    ; Virtual site for tip4p/5p water point charge
MCH3             0.00000    ; Dummy mass in rigid tetrahedral CH3 group
MNH3             0.00000    ; Dummy mass in rigid tetrahedral NH3 group

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