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[求助]
Amber分子動(dòng)力學(xué)計(jì)算自由能時(shí)報(bào)錯(cuò)，急求助�。≈x謝各位大俠
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我在用Amber做蛋白和小分子配體的分子動(dòng)力學(xué)模擬計(jì)算自由能時(shí)報(bào)錯(cuò)了，以下是報(bào)的錯(cuò) [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 我根據(jù)上面報(bào)的錯(cuò)，把snapshot 里面的complex_rec.crd.51刪掉了。又輸了一遍命令重新開(kāi)始，在算了一段時(shí)間后，又出現(xiàn)了以下的錯(cuò)誤 [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這個(gè)文件給刪掉了，然后輸命令繼續(xù)算，又出錯(cuò)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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