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change md run time

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2024-10-05 14:48:49 +08:00
parent b166b2bf6a
commit 3847ccb2ff
1 changed files with 1 additions and 1 deletions
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script/S112D/S112D.sh
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@@ -365,7 +365,7 @@ cat << EOF > ${MDRUN_NAME}.mdp
title = Protein-ligand complex MD simulation title = Protein-ligand complex MD simulation
; Run parameters ; Run parameters
integrator = md ; leap-frog integrator integrator = md ; leap-frog integrator
nsteps = 5000000 ; 2 * 5000000 = 10000 ps (10 ns) nsteps = ${NSTEPS} ; 2 * 5000000 = 10000 ps (10 ns)
dt = 0.002 ; 2 fs dt = 0.002 ; 2 fs
; Output control ; Output control
nstenergy = 5000 ; save energies every 10.0 ps nstenergy = 5000 ; save energies every 10.0 ps