配体含金属，run autodock 时报错
求助：对接的小分子里含配体，在网上搜索了好久，终于在本论坛里找到了“大工-阿里巴巴原创教程2-金属酶的对接”教程，解决了AUTODOCK添加默认原子类型的问题，rungrid修改参数文件.dat后也不再报错，金属原子得以识别，在此感谢大工-阿里巴巴及各位回帖的大侠们可悲剧的是，在最后运行Run AutoDock时报错
以下是我的gpf和dpf文件，请帮忙指正
PAD.gpf文件：
npts 60 60 60 # num.grid points in xyz
parameter_file AD4_parameters.dat # force field default parameter file
gridfld PAD.rigid.maps.fld # grid_data_file
spacing 0.375 # spacing(A)
receptor_types A C HD N OA SA # receptor atom types
ligand_types C Hg Cl # ligand atom types
receptor PAD.rigid.pdbqt # macromolecule
gridcenter 16.004 29.282 17.784 # xyz-coordinates or auto
smooth 0.5 # store minimum energy w/in rad(A)
map PAD.rigid.C.map # atom-specific affinity map
map PAD.rigid.Hg.map # atom-specific affinity map
map PAD.rigid.Cl.map # atom-specific affinity map
elecmap PAD.rigid.e.map # electrostatic potential map
dsolvmap PAD.rigid.d.map # desolvation potential map
dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant
C2H5HgCl.dpf文件：
parameter_file AD4_parameters.dat # used by autodock to validate parameter set
outlev 1 # diagnostic output level
intelec # calculate internal electrostatics
seed pid time # seeds for random generator
ligand_types C Hg Cl SA # atoms types in ligand
fld PAD.rigid.maps.fld # grid_data_file
map PAD.rigid.C.map # atom-specific affinity map
map PAD.rigid.Hg.map # atom-specific affinity map
map PAD.rigid.Cl.map # atom-specific affinity map
map PAD.rigid.SA.map # atom-specific affinity map
elecmap PAD.rigid.e.map # electrostatics map
desolvmap PAD.rigid.d.map # desolvation map
move C2H5HgCl.pdbqt # small molecule
flexres PAD.flex.pdbqt # file containing flexible residues
about -3.8673 1.345 0.4027 # small molecule center
tran0 random # initial coordinates/A or random
quaternion0 random # initial orientation
dihe0 random # initial dihedrals (relative) or random
torsdof 0 # torsional degrees of freedom
rmstol 2.0 # cluster_tolerance/A
extnrg 1000.0 # external grid energy
e0max 0.0 10000 # max initial energy; max number of retries
ga_pop_size 150 # number of individuals in population
ga_num_evals 2500000 # maximum number of energy evaluations
ga_num_generations 27000 # maximum number of generations
ga_elitism 1 # number of top individuals to survive to next generation
ga_mutation_rate 0.02 # rate of gene mutation
ga_crossover_rate 0.8 # rate of crossover
ga_window_size 10 #
ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution
ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution
set_ga # set the above parameters for GA or LGA
sw_max_its 300 # iterations of Solis & Wets local search
sw_max_succ 4 # consecutive successes before changing rho
sw_max_fail 4 # consecutive failures before changing rho
sw_rho 1.0 # size of local search space to sample
sw_lb_rho 0.01 # lower bound on rho
ls_search_freq 0.06 # probability of performing local search on individual
set_psw1 # set the above pseudo-Solis & Wets parameters
unbound_model bound # state of unbound ligand
ga_run 10 # do this many hybrid GA-LS runs
analysis # perform a ranked cluster analysis
我的小分子是氯化乙基汞，没有S，不知道为啥dpf文件里有这一行：ligand_types C Hg Cl SA # atoms types in ligand
所以在跑AutoDock时报错
我把ligand_types C Hg Cl SA 里SA删掉，又删掉map PAD.rigid.SA.map # atom-specific affinity map这一行，可还是报错
求助，求助！！
你的这个小分子（氯化乙基汞）不太适合用AD来做分子对接。阿里教程里面的是针对 蛋白含有金属原子！ 可以尝试用arguslab这个软件来做含有非常见金属的对接 嗯，谢谢，虽然该问题我已经解决了，不过貌似对接效果确实不怎么好，我再用arguslab做一下
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