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小白如水铁杆木虫 (小有名气)
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[求助]
弱问乙烯的C在Gromacs中的原子类型是什么
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gromacs中自带的说明，没找到合适的。。。。。 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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