Re: [AMBER] A error about Minimize structure and calc entropy IN MM_PBSA.PL

From: David A Case <david.case.rutgers.edu>
Date: Tue, 11 Sep 2018 12:11:25 -0400

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


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 11 2018 - 09:30:02 PDT
Custom Search