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
