Hey all,
I'm currently struggling when writing my trajectory file outputs. I want
them to be in the binary netcdf format, but they keep printing in the mdcrd
format. Printed are my command line and input file. Any help is appreciated!
Command:
pmemd.cuda -O -i npt.in -o npt.out -p syrb12axno_NOG-F.prmtop -c
syrb12axno_NOG-F_heat.rst -r syrb12axno_NOG-F_npt.rst -x
syrb12axno_NOG-F_npt.nc
Input:
npt-density equilibration
&cntrl
imin=0,
ntx=5,
irest=1,
nstlim=1000000,
dt=0.002,
ntf=2,
ntc=2,
temp0=300.0,
ntpr=1000,
ntwx=1000,
ntwr=1000,
cut=10.0,
ntb=2,
ntp=1,
ntt=3,
gamma_ln=2.0,
nmropt=1,
ig=-1,
/
Best,
Hunter
--
Hunter Wilson
Chemistry PhD Candidate
Research Assistant
Bhagi-Damodaran Group
wils1872.umn.edu
Department of Chemistry
University of Minnesota- Twin Cities
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Received on Wed Mar 25 2020 - 10:30:01 PDT
