From 3847ccb2ffdeae3542b54ef12cc7544e18ef12fa Mon Sep 17 00:00:00 2001
From: root <root@DESK4090>
Date: Sat, 5 Oct 2024 14:48:49 +0800
Subject: [PATCH] change md run time

---
 script/S112D/S112D.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/script/S112D/S112D.sh b/script/S112D/S112D.sh
index 46a0a69..39f8c93 100755
--- a/script/S112D/S112D.sh
+++ b/script/S112D/S112D.sh
@@ -365,7 +365,7 @@ cat << EOF > ${MDRUN_NAME}.mdp
 title                   = Protein-ligand complex MD simulation 
 ; Run parameters
 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
 ; Output control
 nstenergy               = 5000      ; save energies every 10.0 ps