Dear amber developers,
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
For details see: http://ambermd.org/Questions/mm_pbsa.html#calc_NABnmode_not_running_properly
I want to know how to deal with this error. Thank you in advance!
Qiankun
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Received on Tue Sep 11 2018 - 05:30:02 PDT
