Thanks!!
Erik R.P. Zuiderweg
Professor Emeritus
Department of Biological Chemistry
University of Michigan Medical School
Ann Arbor, MI, USA
Guest Professor, Institute for Molecules and Materials,
Radboud University, Nijmegen,
The Netherlands
Director, EZ-NMR consulting
zuiderwe.umich.edu ; eznmrlab.gmail.com
(+31) 611154835
> On 8 Oct 2020, at 18:20, Qinghua Liao <scorpio.liao.gmail.com> wrote:
>
> Hello,
>
> As you did not set ntwr, I guess the default is 0.
> You may have one when the simulation is finished.
>
>
> All the best,
> Qinghua
>
> On 10/8/20 6:17 PM, Erik Zuiderweg wrote:
>> Hello,
>>
>> (AMBER 16)
>> The following script is NOT writing a restart file as requested.
>> I checked: there are NO trailing blanks behind the \
>>
>> Why is that?
>>
>>
>>
>>
>> cat <<eof > mdin
>> run MD at 303K
>> &cntrl
>> ntc=1, ntf=1,
>> cut=12.0, igb=2, saltcon=0.1, gbsa=1,
>> ntpr=10000, ntwx=10000,
>> nstlim = 100000000, dt=0.001,
>> ntt=1, tempi=303.0, temp0=303.0, tautp=2.0,
>> ntx=5, irest=1, ntb=0,
>> nscm = 10000,
>> ntr=0, nmropt=0,
>> &end
>> /
>>
>>
>> eof
>>
>>
>> sander -O -i mdin \
>> -c 9PTI_MIN_HEAT_EQUIL.rst -p 9PTI.top -ref 9PTI_MIN_HEAT_EQUIL.rst \
>> -o 9PTI_MIN_HEAT_EQUIL_MD2.out -x 9PTI_MIN_HEAT_EQUIL_MD2.x \
>> -r 9PTI_MIN_HEAT_EQUIL_MD2.rst
>>
>>
>>
>> Erik R.P. Zuiderweg
>> Professor Emeritus
>> Department of Biological Chemistry
>> University of Michigan Medical School
>> Ann Arbor, MI, USA
>> Guest Professor, Institute for Molecules and Materials,
>> Radboud University, Nijmegen,
>> The Netherlands
>> Director, EZ-NMR consulting
>> zuiderwe.umich.edu ; eznmrlab.gmail.com
>> (+31) 611154835
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> AMBER mailing list
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>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Fri Oct 09 2020 - 04:00:01 PDT
