Hi Hunter,
What version of AMBER are you using? I believe the default changed to
binary format from AMBER16 onwards. If you are using an older version, you
should set the output format with the "ioutfm = 1" flag in the input.
Hope it helps,
El mié., 25 mar. 2020 a las 18:14, Hunter Wilson (<wils1872.umn.edu>)
escribió:
> 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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Wed Mar 25 2020 - 10:30:02 PDT
