No this was just a test run to be able to run it on the front end.
Thanks for asking!
On 10/13/2017 12:34 PM, Carlos Simmerling wrote:
> 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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>>
> _______________________________________________
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--
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
