我生成了配体，受体，和复合物的拓扑坐标文件，编写了in文件，然后执行命令$AMBERHOME/exe/mm_pbsa.pl binding_energy.mmpbsa > binding_energy.log
报错如下：
Can't use an undefined value as an ARRAY reference at /sob/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 948.
检查log文件如下：
=>> Doing statistics
=>> Reading input
=>> Reordering files
Final order:
1. snapshot_com.all.out: -
2. snapshot_rec.all.out: -
3. snapshot_lig.all.out: -
=>> Reading files
Reading snapshot_com.all.out
Reading snapshot_rec.all.out
Reading snapshot_lig.all.out
=>> Values of parameters
TEMP= 300
R= 8.314
gammaP = 0.0072
betaP= 0.00
gammaG = 0.0072
betaG= 0.00
=>> Treat special parameters
=>> Calc missing parameters
Processing MM GAS
Processing MM INT
Processing MM ELE
Processing MM VDW
Processing GB GBTOT
Processing GB GBELE
Processing GB GBSOL
Processing PB PBSOL
Processing PB PBELE
Processing PB PBTOT
=>> Calc delta from raw data
我打开了mm_pbsa_statistics.pm 文件，948行是 my $ndata = scalar(@{$ARR->[$i+0]->{$calc}->{$var}}), 不懂。。。
请教 这是怎么回事啊？

我建议你还是检查下自己的top文件的内容和你的脚本的内容是否匹配吧

in文件中的前缀没和提出的点的前缀对上

需要看看你的binding_energy.mmpbsa以及计算到哪一步出问题，才能判断