Have you looked at your mdout file?
Does it run longer if you set tempi and temp0 to 100?
Bill
On 9/1/20 2:12 AM, Kehinde Idowu wrote:
>> Good day all
>> Please, I am running a protein-protein md simulation onAmber 18
>> my md is being terminated, here is this error message Igot from my md_error file “TOP PMEMD Terminated Abnormally!”
>> My md.in looks as follow;
>
>
>> Equilibration Step of MMP3 (MMMM): stage-1
> &cntrl
>
>> imin= 0,
> iwrap=1,
>
> irest=0,
>
> NTX=1,
>
> ntb=2,
>
> ntp=1,
>
> PRES0=1.0,
>
> TAUP=2.0,
>
> NTPR=500,
>
> NTWX=500,
>
> NTWR=500,
>
> ntr=0,
>
> Tempi=300.0,
>
> Temp0=300.0,
>
> NTT=3,
>
> gamma_ln=1.0,
>
> NTC=2,
>
> NTF=2,
>
> cut=12.0,
>
> nstlim=10000000,
>
> dt=0.002,
>
> ntxo=1,
>
> ioutfm=0,
>
> /
>
>
>
> Kindly advice on how to solve this problem.
>
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Received on Tue Sep 01 2020 - 03:00:02 PDT
