You only have 3 replicas running?
On Oct 13, 2017 4:14 AM, "Andreas Tosstorff" <
andreas.tosstorff.cup.uni-muenchen.de> wrote:
> Hi all,
>
> I know this has been asked before, but I can't find what it is I'm doing
> wrong. This is my the error message.
>
> unknown flag: 12
>
> usage: pmemd [-O] -i mdin -o mdout -p prmtop -c inpcrd -r restrt
> [-ref refc -x mdcrd -v mdvel -frc mdfrc -e mden -inf
> mdinfo -l logfile]
> [-ng numgroups -groupfile groupfile -rem remd_method]
> [-amd amdlog_name -gamd gamdlog_name -scaledMD
> scaledMDlog_name -suffix output_files_suffix]
>
> This is the restart groupfile:
>
> -O -rem 1 -remlog rem01.log -i remd.mdin.001 -o remd01.mdout.01 -c
> remd00.rst.01 -r remd01.rst.01 -x remd01.mdcrd.01 -inf remd01.mdinfo.01
> -p HYN.parm7
> -O -rem 1 -remlog rem01.log -i remd.mdin.002 -o remd01.mdout.02 -c
> remd00.rst.02 -r remd01.rst.02 -x remd01.mdcrd.02 -inf remd01.mdinfo.02
> -p HYN.parm7
> -O -rem 1 -remlog rem01.log -i remd.mdin.003 -o remd01.mdout.03 -c
> remd00.rst.03 -r remd01.rst.03 -x remd01.mdcrd.03 -inf remd01.mdinfo.03
> -p HYN.parm7
>
> This is the mdin file:
>
> cntrl
> irest=1, ntx=5,
> nstlim=1000, dt=0.002,
> ntt=3, gamma_ln=5,
> temp0=XXX,
> ig=-1,
> ntc=2, ntf=2,
> ntb=1,
> ntpr=5000, ntwx=5000, ntwr=100000,
> nmropt=1,
> numexchg=13000,
> /
> &wt TYPE='END'
> /
> DISANG=HYN_chir.dat
>
> I'd really appreciate your help here!
>
>
> Best,
>
> Andreas
>
> --
> M.Sc. Andreas Tosstorff
> Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
> Department Pharmazie
> LMU München
> Butenandtstr. 5-13 ( Haus B)
> 81377 München
> Germany
> Tel.: +49 89 2180 77059
>
>
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Received on Fri Oct 13 2017 - 04:00:02 PDT
