Hi all,
After performing 100 ns simulations, in which frames are stored every 10 ps
, I extracted a portion of the trajectories with the specified frame ids.
When I loaded the crd file that has 150 frames, only 10 frames were
processed during the MMPBSA procedures.
It looks that automatically, every 15 frames were loaded in the MMPBSA
calculation from the input crd file.
In the MMPBSA input file (mmpbsa.in), I assigned the "interval" option as 1.
[mmpbsa.in]
input for mmpbsa
&general
startframe=1,
interval=1,
entropy=0,
receptor_mask=:1-288,
/
&gb
igb=5,
/
This is my md option.
[md.in]
md run
&cntrl
imin=0,
irest=0,
ntx=5,
ntb=1,
cut=12.0,
ntr=0,
ntc=2, ntf=2,
ntt=3, gamma_ln = 1.0,
nstlim=5000000,
dt=0.002,
ntpr=5000,
ntwx=5000,
ntwr=500000,
/
Did I miss anything to include all the frames from the input crd file to
the mmpbsa?
Many thanks in advance,
jongyoung
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Received on Mon Jun 16 2025 - 00:00:02 PDT
