On Tue, Sep 11, 2018, 龚乾坤 wrote:
>
> When I calculate the entropy by NAB_nmode,there is a error as following:
>
>
> Calc contrib for ../01_extract_snapshots/snapshots_lig.crd.181
> Generate PDB
> Center PDB
> Minimize structure and calc entropy
> /home/haomiao/md/amber16/bin/mm_pbsa_nabnmode snapshots_lig.pdb.181 ../pbsa_lig_prmtop "ntpr=50, nsnb=999999, cut=999., diel=C, gb=1, rgbmax=999., gbsa=1, surften=0.0072, epsext=80.0, kappa=0.0326819680104718" 10000 0.05 > nmode_lig.181.out 2>&1 not running properly
You need to look in the nmode_lig.181.out file for information about
what went wrong.
....dac
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Received on Tue Sep 11 2018 - 09:30:02 PDT
