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bazhang

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专业: 分析仪器与试剂

[求助] Amber分子动力学计算自由能时报错，急求助！！谢谢各位大侠

我在用Amber做蛋白和小分子配体的分子动力学模拟计算自由能时报错了，以下是报的错

[amber@localhost binding]$ mm_pbsa.pl binding.in > binding.out
/usr/local/amber10/exe/sander -O -i pbsa_rec.in -o pbsa_rec.51.out -c ../snapshot/complex_rec.crd.51 -p ../rec.prmtop not successful

我根据上面报的错，把snapshot 里面的complex_rec.crd.51删掉了。又输了一遍命令重新开始，在算了一段时间后，又出现了以下的错误

[amber@localhost binding]$ mm_pbsa.pl binding.in > binding.out
/usr/local/amber10/exe/sander -O -i sander_lig.in -o sander_lig.1.out -c ../snapshot/complex_lig.crd.1 -p ../lig.prmtop not successful

我又把complex_lig.crd.1 -p这个文件给删掉了，然后输命令继续算，又出错了

[amber@localhost binding]$ mm_pbsa.pl binding.in > binding.out
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1418.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1391.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1373.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Use of uninitialized value in multiplication (*) at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 1537.
Can't use an undefined value as an ARRAY reference at /usr/local/amber10/src/mm_pbsa/mm_pbsa_statistics.pm line 948.
[amber@localhost binding]$

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