From fa9411fa9990896b3bd31c343061cdbcab376128 Mon Sep 17 00:00:00 2001 From: Eli Eydlin Date: Mon, 27 Apr 2026 12:52:35 +0300 Subject: [PATCH] fix: comment bilayer md.mdp nsteps --- mdfactory/run_schedules/gromacs/bilayer/md.mdp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mdfactory/run_schedules/gromacs/bilayer/md.mdp b/mdfactory/run_schedules/gromacs/bilayer/md.mdp index 77916ad..edf30b9 100644 --- a/mdfactory/run_schedules/gromacs/bilayer/md.mdp +++ b/mdfactory/run_schedules/gromacs/bilayer/md.mdp @@ -2,7 +2,7 @@ title = MD production run membrane system ; Run parameters integrator = md ; leap-frog integrator -nsteps = 500000000 ; 2 * 50000000 = 100 ns +nsteps = 500000000 ; 2 * 500000000 = 1000 ns dt = 0.002 ; 2 fs ; Output control nstxout = 0 ; suppress bulky .trr file by setting to 0