Hi,
In normal mode analysis(nmode) calculation,
mdin is not created in spite of the -make-mdins option.
According to the manual I see:
1) Call MMPBSA.py with -make-mdins like:
$ MMPBSA.py -O -i normal_mode.in -make-mdins -o normal_mode.out -cp
T1_com.prmtop -rp T1_rec.prmtop -lp T1_lig.prmtop -y D1_com.crd.1
2) The user edits the mdin.
3) Call MMPBSA.py with -use-mdins like:
$ MMPBSA.py -O -i normal_mode.in -use-mdins -o normal_mode.out -cp
T1_com.prmtop -rp T1_rec.prmtop -lp T1_lig.prmtop -y D1_com.crd.1
4) Calculation with the specified mdin will be executed.
I tried MMPBSA.py in AMBER11,12 and 14.
The mdin is created in case of &pb and &gb,
but not in case of &nmode.
How should I do to make mdin created with -make-mdins option
in normal mode analysis(nmode) calculation?
Best regards,
WATANABE
--
Hiromasa WATANABE
Manager, Ph.D.
HPC Dept., Technology Gr., HPC SYSTEMS Inc.
Head office: LOOP-X 8F, 3-9-15 Wangan, Minato-ku, Tokyo, Japan 108-0022.
Email: hi-watanabe.hpc.co.jp
www.hpc.co.jp
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Received on Mon Aug 04 2014 - 04:30:02 PDT
