Dear alls:
The following is nmode_lig.181.out file. The file suggests that the finally RMS is 0.078, which is large than 0.05(Convergence criterion for the energy gradient),
and the calculation stoped. I want to know how to deal with this problem, and run calculation once (the calculation process does not stop).
MIN: Iter = 980 NFunc = 8239 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 981 NFunc = 8248 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 982 NFunc = 8257 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 983 NFunc = 8266 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 984 NFunc = 8275 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 985 NFunc = 8284 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 986 NFunc = 8293 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 987 NFunc = 8302 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 988 NFunc = 8311 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 989 NFunc = 8320 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 990 NFunc = 8329 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 991 NFunc = 8338 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 992 NFunc = 8347 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 993 NFunc = 8356 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 994 NFunc = 8365 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 995 NFunc = 8374 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 996 NFunc = 8383 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 997 NFunc = 8392 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 998 NFunc = 8401 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 999 NFunc = 8410 E = -2769.57629 RMSG = 7.8141459e-02
MIN: Iter = 1000 NFunc = 8419 E = -2769.57629 RMSG = 7.8141459e-02
----------------------------------------------------------------
END: :-) E = -2769.57629 RMSG = 0.0781415
Thanks,
Qiankun
> -----原始邮件-----
> 发件人: "David A Case" <david.case.rutgers.edu>
> 发送时间: 2018-09-12 00:11:25 (星期三)
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] A error about Minimize structure and calc entropy IN MM_PBSA.PL
>
> 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 - 18:30:01 PDT
