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 - 01:30:03 PDT
