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
>
>
>
>
>
>
> _______________________________________________
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Received on Thu Oct 08 2020 - 09:30:02 PDT
