The input is :
&general
startframe=240000,endframe=250000,interval=5,verbose=2,keep_files=0,
/
&gb
igb=2,saltcon=0.00,surfoff=0.00,surften=0.005,
/
&pb
radiopt=0,inp=1,
/
&nmode
nmode_igb=0,drms=0.5,dielc=4,maxcyc=10000
/
Hereby I am pasting the error.
Line minimizer aborted: step at upper bound 0.0079965195
Line minimizer aborted: step at upper bound 0.016391473
Line minimizer aborted: step at upper bound 0.019198808
Line minimizer aborted: step at upper bound 0.0036623639
Line minimizer aborted: step at upper bound 0.013430699
Line minimizer aborted: step at upper bound 0.035268067
Line minimizer aborted: step at upper bound 0.0092745964
Line minimizer aborted: step at upper bound 0.0040207921
Line minimizer aborted: step at upper bound 0.0033639237
Line minimizer aborted: step at upper bound 0.0012027643
kindly help me with this.
Thank you
regards,
Priyasha
On 2025-08-01 22:59, Priyasha Majee wrote:
> Dear All,
>
> I am trying to do MMGB(PB)SA calculations using AmberTools. While doing
> it, I have created ligand-only, receptor-only, and complex-vacuum.
> prmtop files. When I am trying to run the calculations, for NMA, it's
> showing a non-ending stream of line minimizer abort error. Is this just
> a warning or a fatal error? What should I do to get rid of this error,
> or just wait till the final output is obtained? Will the error affect
> the calculations? What does this error mean?
>
> Thank you
>
> Regards
>
> Priyasha
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Received on Fri Aug 01 2025 - 23:30:02 PDT
